CY 5011 - Transition Metal and
Transition Metal Chemistry
Structure, bonding and
properties of transition metal ligand complexes – ligand, coordination,
geometry, coordination number, isomerism (recapitulation); HSAB concept, thermodynamic
stability, successive and overall stability constants, Irving-William series,
chelate and macrocyclic effect.
Theories of bonding - VBT,
CFT and their limitations; d-orbital splitting in octahedral, JT-distorted
octahedral, square planar, square pyramidal, trigonal bipyramidal, and
tetrahedral complexes; CFSE for d1 to d10 systems, pairing energy, low-spin and
high-spin complexes and magnetic properties; LFT, and molecular orbital (MO)
theory of selected octahedral and tetrahedral complexes.
Electronic Spectra - UV-Vis,
charge transfer, colors, intensities and origin of spectra, interpretation,
term symbols and splitting of terms in free atoms, selection rules for
electronic transitions, Orgel and Tanabe-Sugano diagram, calculation of Dq, B, C,
Reaction mechanisms - substitution reactions in octahedral and square planar complexes, trans effect
and its influence, water exchange, anation and base hydrolysis,
stereochemistry, inner and outer sphere electron transfer mechanism.
Lanthanides and Actinides - contraction, coordination, optical spectra and magnetic properties.
Valence electron count (16/18
electron rules); structure and bonding in mono and polynuclear metal carbonyls;
substituted metal carbonyls and related compounds; synthesis and reactivity of
metal carbonyls; vibrational spectra of metal carbonyls; dinitrogen and
dioxygen as ligands in organometallic compounds.
Types of M-C bonds; synthesis
and reactivity of metal alkyls, carbenes, alkenes, alkynes, and arene
complexes; metallocenes and bent metallocenes; isolobal analogy.
Reactions of organometallic
complexes: Substitution, oxidative addition, reductive elimination, insertion
and deinsertion; Catalysis - Hydrogenation, Hydroformylation, Monsanto process,
Wacker process, alkene polymerization.
J. E. Huheey, E. A. Keiter and R. L. Keiter; Inorganic Chemistry: Principles of Structure and Reactivity, Pearson Education, 2006.
P.W. Atkins, T. Overton, J. Rourke, M. Weller and F. Armstrong; Shriver & Atkins: Inorganic Chemistry, 4th ed. Oxford University Press, 2006.
F. A. Cotton, G. Wilkinson, C. A. Murillo and M. Bochmann; Advanced Inorganic Chemistry, 6th ed. Wiley, 1999.
R. C. Mehrotra and A. Singh, Organometallic Chemistry, A Unified Approach, New Age International, 2006.
Basic Organometallic Chemistry:Concepts, Syntheses and Applications of Transition metals, 2010, CRC Press and Universities Press.
CY 5012 - Main Groupand Bio-inorganic Chemistry
Structure and bonding in
polyhedral boranes and carboranes, styx notation; Wade’s rule; electron count
in polyhedral boranes; synthesis of polyhedral boranes; isolobal analogy; boron
halides; phosphine-boranes; boron heterocycles; borazine.
Silanes, silicon halides,
silicates, silicones, silanols; germanium, tin and lead organyls; silenes,
germenes and stannenes; phosphorous halides, acids and oxyacids of phosphorous,
phosphazenes; sulphur halides, oxo acids of sulpur; structural features and
reactivity of reactivity of S-N heterocycles.
Synthesis and reactivity of
organo-lithium, -beryllium and -magnesium compounds; calixarines, cryptands and
crown ethers in complexation chemistry.
Preparation and reactivity of
aluminium organyls; carbalumination, hydroalumination; chemistry of Ga(I) and In(I); reduction of Al, Ga and In organyls;
germanium, tin and lead organyls.
Transition elements in biology - their occurrence and function, active-site structure and function of metalloproteins and metalloenzymes with various transition metal ions and ligand systems; O2 binding properties of heme (haemoglobin and myoglobin) and non-heme proteins hemocynin & hemerythrin), their coordination geometry and electronic structure, co-operativity effect, Hill coefficient and Bohr Effect; characterization of O2 bound species by Raman and infrared spectroscopic methods; representative synthetic models of heme and non-heme systems.
Electron transfer proteins - active site structure and functions of ferredoxin, rubridoxin and cytochromes, and their comparisons. Vitamin B12 and cytochrome P450 and their mechanisms of action.
Metals in medicine - therapeutic applications of cis-platin, radio-isotopes (e.g., Tc & I2) and MRI agents.
Toxicity of metals - Cd, Hg and Cr toxic effects with specific examples.
D. F. Shriver, P. W. Atkins and C. H. Langford, Inorganic Chemistry, Oxford Univ. Press, 1990.
J. E. Huheey, E. A. Keiter and R.L. Keiter Inorganic Chemistry, Principles of Structure and Reactivity, Pearson Education, 2004.
F. A. Carey G. Wilkinson, C. A. Murillo and M. Bochmann, Advanced Inorganic Chemistry, Wiley Interscience, 2003.
C. E. Housecroft and A. G. Sharpe, Inorganic Chemistry, Prentice Hall, 2005.
S. J. Lippard and J. M. Berg, Principles of Bioinorganic Chemistry, Univ. Science Books, 1994.
W. Kaim and B. Schwederski, Bioinorganic Chemistry: Inorganic Elements in the Chemistry of Life (An introduction and Guide), John Wiley & Sons, 1994.
CY 6011 - Solid State Chemistry
Crystal Structure: Crystalline and amorphous
solids; crystal systems, point groups: methods of characterizing crystal
structure - Powder x-ray diffraction, electron and neutron diffraction; types
of close packing - hcp and ccp, packing efficiency, radius ratios; polyhedral
description of solids; structure types -NaCl, ZnS, Na2O, CdCl2,
wurtzite, nickel arsenide, CsCl, CdI2, rutile and Cs2O,
perovskite ABO3, K2NiF4, spinels.
methods: Solid state reaction, chemical
precursor method, co-Precipitation, sol-gel, metathesis, self-propagating high
temperature synthesis, ion exchange reactions, intercalation / deintercalation
reactions; hydrothermal and template synthesis; High pressure synthesis
of Single Crystal Growth: Solution growth; Melt Growth-Bridgeman, Czochralski,
Kyropoulus, Verneuil; Chemical Vapour Transport; Fused Salt Electrolysis;
Hydrothermal method; Flux Growth
Thermal analysis: TGA, DTA, DSC
properties: Band theory of solids -metals
and their properties; semiconductors - extrinsic and intrinsic, Hall effect;
thermoelectric effects (Thomson, Peltier and Seebeck); insulators - dielectric,
ferroelectric, pyroelectric and piezoelectric properties; ionic conductors.
properties: Dia, para, ferro, ferri, and
antiferro magnetic types; soft and hard magnetic materials; select magnetic
materials such as spinels, garnets and perovskites, hexaferrites and
lanthanide-transition metal compounds; magnetoresistance.
properties: Luminescence of d- and f- block ions; structural probes; up and
down conversion materials.
Superconductivity: Basics, discovery and high Tc materials.
Topics: Amorphous materials, zeolites, fullerenes and nanocrystalline
R. West, Solid State Chemistry and its Applications,
John Wiley & Sons, 1984.
L. Smart and E. Moore, Solid State Chemistry - An
Introduction, Chapman & Hall, 1992.
H. V. Keer, Principles of the Solid State, Wiley Eastern
Chakrabarty, Solid State Chemistry, New Age Publishers, 1996.
CY 5013 - Conceptual Organic
Chemistry and Introductory Biochemistry
Review of basic concepts of inductive effect,
electromeric effect, resonance effect, hyperconjugation, the formalism of
curved arrow mechanisms.
Relationship between thermodynamic stability and rates
of reactions - kinetic versus thermodynamic control of product formation –
Hammond postulate - kinetic isotope effects with examples - catalysis by acids
and bases and nucleophiles with examples from acetal, cyanohydrin and ester
formation and hydrolysis reactions - solvent effect, bulk and specific solvent
effects - examples of solvent effect from SN2 substitution and E2
elimination reaction - introduction to carbon acids, pKa of weak acids.
Concept of aromaticity, delocalization of electrons - Hückel’s rule, criteria
for aromaticity, examples of neutral and charged aromatic systems – annulenes -
NMR as a tool for aromaticity - anti- and homo-aromatic systems. Mechanism of
electrophilic and nucleophilic aromatic substitution reactions, with examples.
Introduction to molecular symmetry and chirality –
examples from common objects to molecules – axis, plane, center, alternating
axis of symmetry. Stereoisomerism – definition based on symmetry and energy
criteria – configuration and conformational stereoisomers. Center of chirality
– molecules with C, N, S based chiral centers – absolute configuration -
enantiomers – racemic modifications - R and S nomenclature using
Cahn-Ingold-Prelog rules – molecules with a chiral center and Cn – molecules
with more than one center of chirality – definition of diastereoisomers –
constitutionally symmetrical and unsymmetrical chiral molecules - erythro,
threo nomenclature – E and Z nomenclature – out/in isomers.
Axial, planar and helical chirality – examples –
stereochemistry and absolute configuration of allenes, biphenyls and binaphthyls,
ansa and cyclophanic compounds, spiranes, exo-cyclic alkylidenecycloalkanes.
Topicity and prostereoisomerism – topicity of ligands
and faces, and their nomenclature – NMR distinction of
enantiotopic/diastereotopic ligands. Conformational analysis of acyclic and
cyclic systems – substituted n-butanes – cyclohexane and its derivatives –
decalins –fused and bridged bicyclic systems – conformation and reactivity some
examples – chemical consequence of conformational equilibrium - Curtin-Hammett
Chemistry of Bio-molecules: Basic aspects
of structure and classification of carbohydrates, lipids, amino acids, proteins
and nucleic acids. Flow of genetic information, nature of genetic code,
replication of DNA, transcription and translation, regulation of gene
Metabolism: Bioenergetics, thermodynamic
considerations, redox potentials, bioenergetic principles. Catabolism and
anabolism; Enzymes involved, catalytic mechanism and regulatory steps in glycolysis,
TCA cycle, mitochondrial electron transport and oxidative phosphorylation
Advanced Organic Chemistry, Part A: Structure and
Mechanisms, F. A. Carey and R.
A. Sundberg, , Fifth edition, Springer, New York, 2007
Mechanism and theory in organic chemistry, Second edition, T. H. Lowry and K. S.
Richardson, Harper & Row, New York, 1981
Physical Organic Chemistry, N. S. Isaacs, ELBS, Longman, UK, 1987.
Stereochemistry of Organic Compounds. Principles
and Applications, D. Nasipuri,
Second Edition, Wiley Eastern Limited, New Delhi, 1994. Ch.2-6 and 9-12.
Stereochemistry, D. G. Morris, , RSC Tutorial Chemistry Text 1, 2001
Stereochemistry of Organic Compounds, E. L. Eliel and S. H. Wilen, , John Wiley &
Sons, New York, 1994.
Principles of Biochemistry 6th edition, 2006 -
Jeremy M. Berg, John L. Tymoczko and Lubert Stryer (W.H. Freeman &
Lehninger Principles of Biochemistry 5th edition, 2008 -
Nelson, D. L. and M. M. Cox. (W. H. Freeman &Co.).
Outlines of Biochemistry 5th edition 2001- Conn, E.E., Stumpf, P. K. Bruening, G. and Doi, R.H. (John Wiley and Sons).
Harper’s Illustrated Biochemistry - R.K. Murray et al. (McGraw Hill)
CY 5014 - Reactive
Intermediates and Concerted Reactions
C-X bond (X = C, O, N) formations through the
Carbanions: Chemistry of enolates and enamines, Kinetic and Thermodynamic enolates,
Lithium and boron enolates in aldol and Michael reactions, Alkylation and
acylation of enolates, Nucleophilic additions to carbonyls and stereochemical
aspects through various models (Cram / Cram chelation / Felkin-Anh models);
Organolithium, Organomagnesium, Organozinc, Organocopper reagents (restricted
to 1,4-addition) in synthesis, Name reactions under carbanion chemistry -
Claisen, Dieckmann, Knoevenegal, Stobbe, Darzen, Acyloin condensations, Shapiro
reaction, Julia olefination etc.
of Phosphorous and Sulfur ylids - Wittig and related reactions, Peterson
Carbocation: Structure and stability of carbocations, Classical and non-classical
carbocations, Neighbouring group participation and rearrangements including
Wagner-Meerwein, Pinacol-pinacolone, semi-pinacol rearrangement, C-C bond
formation involving carbocations, Oxymercuration, halolactonisation.
Carbenes and Nitrenes: Structure of carbenes, generation of carbenes,
addition and insertion reactions, rearrangement reactions of carbenes such as
Wolff rearrangement, generation and reactions of ylids by carbenoid
decomposition (Please recall the existence of O and N based ylids, for the
completeness of topic-2), Structure of nitrene, generation and reactions of
nitrene and related electron deficient nitrogen intermediates, Curtius,
Hoffmann, Schmidt, Beckmann rearrangement reactions.
of radical intermediates and its (a) addition to alkenes, alkynes (inter &
intramolecular) for C-C bond formation and Baldwin’s rules (b) fragmentation
and rearrangements. Name reactions involving radical intermediates such as
Barton deoxygenation and decarboxylation, McMurry coupling etc.
Pericyclic Reactions: Classification,
electrocyclic, sigmatropic, cycloaddition, chelotropic and ene reactions,
Woodward Hoffmann rules, Frontier Orbital and Orbital symmetry correlation
approaches, examples highlighting pericyclic reactions in organic synthesis
such as Claisen, Cope, Diels-Alder and Ene reactions (with stereochemical
aspects), introductory dipolar cycloaddition.
Unimolecular pyrolytic elimnination reactions: Cheletropic elimination, Decomposition of cyclic azo compounds, b-eliminations involving cyclic transition states such as sulfoxides,
selenoxides, N-oxides, acetates, xanthates eliminations.
Advanced Organic Chemistry, Part B: Reactions
and Synthesis, F. A. Carey and R. A. Sundberg, Fifth edition, Springer, New York, 2007.
Modern methods of Organic Synthesis, W.
Carruthers and I. Coldham, First South Asian Edition 2005, Cambridge
March's Advanced Organic Chemistry: Reactions,
Mechanisms, and Structure, J. March and M. B. Smith, 6th Edition, Wiley,
Frontier Orbitals and Organic Chemical
Reactions, I. Fleming, Wiley, London, 1976.
Pericyclic Reactions- A text Book, S. Sankararaman, Wiley VCH, 2005
CY 6013 - Modern
Synthetic Methodology in Organic Chemistry
based and non-metal based oxidations of (a) alcohols to carbonyls (Chromium, Manganese,
aluminium, silver, ruthenium. DMSO, hypervalent iodine and TEMPO based
reagents). (b) phenols (Fremy’s salt, silver carbonate) (c) alkenes to epoxides
(peroxides/per acids based), Sharpless asymmetric epoxidation, Jacobsen
epoxidation, Shi epoxidation.(d) alkenes to diols (Manganese, Osmium based),
Sharpless asymmetric dihydroxylation, Prevost reaction and Woodward
modification, (e) alkenes to carbonyls with bond cleavage (Manganese, Osmium,
Ruthenium and lead based, ozonolysis) (f) alkenes to alcohols/carbonyls without
bond cleavage (hydroboration-oxidation, Wacker oxidation, selenium, chromium
based allylic oxidation) (g) ketones to ester/lactones (Baeyer-Villiger)
Reduction: (a) Catalytic hydrogenation (Heterogeneous:
Palladium/Platinum/Rhodium/Nickel etc; Homogeneous: Wilkinson). Noyori
asymmetric hydrogenation. (b) Metal based reductions using Li/Na/Ca in liquid
ammonia, Sodium, Magnesium, Zinc, Titanium and Samarium (Birch, Pinacol
formation, McMurry, Acyloin formation, dehalgenation and deoxygenations) (c)
Hydride transfer reagents from Group III and Group IV in reductions. (i) NaBH4 triacetoxyborohydride, L-selectride, K-selectride, Luche reduction; LiAlH4,
DIBAL-H, and Red-Al,; Trialkylsilanes and Trialkylstannane,
Meerwein-Pondorff-Verley reduction) (ii) Stereo/enantioselectiviey reductions
(Chiral Boranes, Corey-Bakshi-Shibata)
Modern Synthetic Methods: Baylis-Hillman
reaction, Henry reaction, Nef reaction, Kulinkovich reaction, Ritter reaction,
Sakurai reaction, Tishchenko reaction and Ugi reaction. Brook rearrangement;
Tebbe olefination. Metal mediated C-C and C-X coupling reactions: Heck, Stille,
Suzuki, Negishi and Sonogashira, Nozaki-Hiyama, Buchwald-Hartwig, Ullmann
coupling reactions, directed ortho metalation.
Stereoselective Transformations: Stereoselective
synthesis of tri- and tetra-substituted olefins; Synthetic applications of,
Claisen rearrangement and its variants, aza-Cope rearrangement (Overman
rearrangement), ene reaction (metallo-ene; Conia ene); Prins reaction,
Construction of Ring Systems: Different approaches
towards the synthesis of three, four, five and six-membered rings;
photochemical approaches for the synthesis of four membered rings, oxetanes and
cyclobutanes. Diels-Alder reaction (inter- and intramolecular), ketene
cycloaddition (inter- and intramolecular), Pauson-Khand reaction, Bergman
cyclization; Nazarov cyclization, cation-olefin cyclization and radical-olefin
cyclization, inter-conversion of ring systems (contraction and expansion);
construction of macrocyclic rings, ring closing metathesis.
Retrosynthetic Analysis: Basic principles and
terminology of retrosynthesis, synthesis of aromatic compounds, one group and
two group C-X disconnections, one group C-C and two group C-C disconnections,
amine and alkene synthesis, important strategies of retrosynthesis, functional
group transposition, important functional group interconversions
Protecting groups: Protection and deprotection of hydroxy,
carboxyl, carbonyl, carboxy amino groups and carbon-carbon multiple bonds;
chemo- and regioselective protection and deprotection; illustration of
protection and deprotection in synthesis.
- F. A.
Cary and R. I. Sundberg, Advanced Organic Chemistry, Part A and B, 5th
Edition, Springer, 2009.
- M. B.
Smith, Organic Synthesis, 2nd Edition, 2005
Organic Synthesis, The disconnection Approach, John Wiley & Sons,
Tsuji, Palladium Reagents and Catalysts, New Perspectives for the 21st Century, John Wiley & Sons, 2003.
- I. Ojima, Catalytic
Asymmetric Synthesis, 2nd edition, Wiley−VCH, New York, 2000.
- W. Carruthers,
Modern Methods of Organic Synthesis, Cambridge University Press, 1996.
- J. Clayden, N. Greeves,
S. Warren and P. Wothers, Organic Chemistry, Oxford University Press,
- R. Noyori,
Asymmetric Catalysis in Organic Synthesis, John Wiley & Sons, 1994.
- L. Kuerti and B. Czako, Strategic
Applications of named Reactions in Organic Synthesis, Elsevier Academic
CY 6019 - Spectroscopy-Applications
in organic and inorganic Chemistry
phenomenon, spin ½ nuclei, (1H, 13C, 31P and 19F), 1H NMR, Zeeman splitting, effect of magnetic field strength on
sensitivity and resolution, chemical shift d, inductive and
anisotropic effects on d, chemical structure correlations of d, chemical and magnetic equivalence of spins, spin-spin coupling,
structural correlation to coupling constant J, first order patterns. Second
order effects, examples of AB, AX and ABX systems, simplification of second
order spectrum, selective decoupling, use of chemical shift reagents for
stereochemical assignments. 13C NMR, introduction to FT technique,
relaxation phenomena, NOE effects, 1H and 13C chemical
shifts to structure correlations. Study of dynamic processes by VT NMR,
restricted rotation (DMF, DMA, biphenyls, annulenes), cyclohexane ring
inversion, degenerate rearrangements (bullvalene and related systems). Multinuclear NMR of B, Al, Si, F and P nuclei;
structure and dynamics of representative inorganic molecules, deriving
activation and thermodynamic parameters; application of NMR to magnetism and
magnetic susceptibility measurements of paramagnetic metal complexes.
spectroscopy, basic principle, electronic transitions in organic, inorganic and
organometallic molecules and application to structure elucidation.
paramagnetic resonance (EPR) spectroscopy of inorganic compounds with unpaired
electrons - determination of electronic structure, Zeeman splitting, g-values,
hyperfine and super hyperfine coupling constants, practical considerations of
measurements, and instrumentation.
and Raman spectroscopy of simple inorganic molecules, predicting number of
active modes of vibrations, analysis of representative spectra of metal
complexes with various functional groups at the coordination sites; application
of isotopic substitution, organic functional group identification through IR
spectrometry, basic principles, ionization techniques, isotope abundance,
molecular ion, fragmentation processes of organic molecules, deduction of
structure through mass spectral fragmentation, high resolution MS, soft
ionization methods, ESI-MS and MALDI-MS, illustrative examples from macromolecules
and supramolecules, studies of inorganic/coordination and organometallic
spectroscopy - Mossebauer effect, recoilless emission and absorption, hyperfine
interaction, chemical isomer shift, magnetic hyperfine and quadruple
interaction and interpretation of spectra.
elucidation problems using the above spectroscopic techniques.
- Electron Paramagnetic Resonance of
Transition Metal ions, A. Abragam, B. Bleaney, Oxford University Press, 1970.
- Physical Methods for Chemist, R.
S. Drago, Saunders, 1992.
- Fundamentals of Molecular
Spectroscopy, C. N. Banwell and E. M. McCash, 4th ed, McGraw-Hill, 1994.
- NMR Spectroscopy, H. Gunther, 2nd
ed.; John Wiley and Sons, 1995.
- Spectroscopic identification of organic
compounds, R. M. Silverstein, G.C. Bassler, T. C. Morril, John Wiley, 1991.
- Spectroscopic methods in organic
chemistry, D. H. Williams, I. Fleming, Tata McGraw Hill. 1988.
- Organic Spectroscopy, W. Kemp, 2nd edition, ELBS-Macmillan, 1987.
CY 5015 - Equilibrium
and Statistical Thermodynamics
Concept of entropy, reversible and irreversible
processes, Clausius inequality, Free energies, Criteria of spontaneity.
Fundamental equations for open systems, Partial molar
quantities and chemical potential, Gibbs-Duhem equation, Real gases and
Thermodynamics of ideal and non-ideal solutions:
Liquid-liquid solutions, liquid-solid solutions, multicomponent systems and
excess thermodynamic properties, Activity of ideal, regular and ionic
Strong electrolytes, Debye-Huckel limiting law and its
extensions, activity coefficients and ionic strength, Applications of
Thermodynamic equation of state.
Phase behavior of one and two component systems,
Ehrenfest classification of phase transitions.
Concept of ensembles, Canonical ensemble, Boltzmann
distribution, Thermodynamic quantities and canonical partition function. Grand
canonical ensemble, Fermi-Dirac and Bose-Einstein distributions.
Molecular partition functions, Translational,
rotational and vibrational partition functions.
Ideal monoatomic and diatomic gases, Classical
partition functions, thermodynamic properties, Equipartition theorem, Chemical
Real gases, intermolecular potential and virial
coefficients. Debye and Einstein theory of heat capacity of solids. Structure
and thermal properties of liquids, Pair correlation functions.
Linear response theory, Irreversible processes,
Onsager's law, Entropy production, Non-equilibrium stationary states.
- P. Atkins and J.
Paula, Physical Chemistry, 8th Edition, Oxford University Press, Oxford
- D. A. McQuarrie and
J. D. Simon, Molecular Thermodynamics, University Science Books,
- R. S. Berry, S. A.
Rice and J. Ross, Physical Chemistry, 2nd Edition, Oxford University
Press, Oxford 2007.
- D. A. McQuarrie,
Statistical Mechanics, University Science Books, California (2005).
- B. Widom, Statistical
Mechanics - A Concise Introduction for Chemists, Cambridge University Press 2002.
- D. Chandler,
Introduction to Modern Statistical Mechanics, Oxford University Press
CY 5016 - Chemical
Theories of Reaction Rates: Potential energy
surfaces-adiabatic and non-adiabatic curve crossing Processes- transition state
theory- activation/thermodynamic parameters. Various theories of Unimolecular
reactions (Lindemann- Christiansen hypothesis; Hinshelwood, RRK and RRKM
theories; non RRKM behavior)
Elementary Reactions in Solutions: Influence of
solvent properties on rate. Different types of molecular interactions in
solution. Diffusion and activation controlled reactions.
Kinetics in the Excited State: Jablonski
diagram. Kinetics of Unimolecular and bimolecular photophysical and
photochemical processes. Resonance energy transfer
rates-Fluorescence quenching kinetics in solution and gas phase.
Fast Reaction Kinetics: Relaxation methods, Stopped
flow method, Laser Flash Photolysis, flow tube methods, and Laser based
experimental techniques. Experimental set up for Unimolecular decomposition
studies. State to state dynamics. Molecular beam studies.
Electrode Kinetics: Metal/solution interface-
Dependence of electrochemical reaction rate on overpotential-current density
for single step and multi-step processes-Influence of electrical double layer
on rate constants. Activation and diffusion controlled processes- Marcus
kinetics and quadratic dependence of Gibbs free energies-electron transfer
processes involving organic and inorganic compounds. Different types of
overpotentials- polarization behavior-Mechanism of hydrogen evolution and
oxygen reduction in acid and alkaline media- Experimental methods for
elucidation of reaction mechanism.
and Dynamics; Jeffrey I Steinfeld, Joseph S. Francisco and William L.
Hase. Prentice Hall, 2nd edition, 1998.
Laidler, K. J.;
“Chemical Kinetics", 3rd Edition 1997 , Benjamin-Cummings. Indian
reprint - Pearson 2009.
Basic concepts and instrumentation – W. Demtroder (Springer 3rd edition, 2004).
K. K. Rohatgi -
Mukkerjee, “Fundamentals of Photochemistry”, Wiley Eastern Ltd., 1992.
Electrode kinetics Clarendon Press, Oxford 1975.
Banford and R.G. Compton (ed) Comprehensive chemical kinetics, Vol 26
Electrode kinetics – principles and methodology, Elsevier science
CY 6015 - Surface, Interfaces, Dispersed Systems and Macromolecules
and interfaces: Types of interfaces.
Liquid surfaces: Microscopic picture of interfaces; curved
interfaces; Young -Laplace and Kelvin equations; capillary condensation;
surface tension; measuring surface tension. Solid-liquid interfaces:
Contact angle and wetting, Gibbs adsorption isotherm. Solid surfaces:
External and internal surfaces; Bulk and surface structure of FCC, BCC and HCP
metals; Notation of surface structures; Relaxation and reconstruction of
surfaces; homogeneous and heterogeneous surfaces. Solid-gas interfaces:
Types of adsorption; Adsorption isotherms – Langmuir, Tempkin and BET.
Determination of surface area of adsorbents; temperature dependence of
Dispersed systems: Types of dispersions; Spontaneous self-organization;
Surfactants: structure of surfactants in solution; critical micellation
concentration (CMC); temperature dependence; influence of chain length and
salt concentration; surfactant parameter. Emulsions: macro- and
micro-emulsions; aging and stabilization of emulsions; Phase behaviour of
microemulsions. Colloids, vesicles, lipid bilayer membrane: structure and
properties, monolayers, liquid crystals, foams and aerosols.
Macromolecules: Introduction, Classification,
Nomenclature, Viscosity, Molecular weight determination, Flory-Huggins theory,
Amorphous and semicrystalline states, glass transition and related theories,
melt transition, viscoelasticity, Maxwell-Voight models, Rubber elasticity –
- A.W. Adamson, A.P. Gast,
Physical chemistry of surfaces, Wiley, 1997.
- H.-J. Butt, K. Graf, M.
Kappl, Physics and Chemistry of Interfaces, Wiley-VCH, 2006.
- D.K. Chakrabarty and B.
Viswanathan, Heterogeneous Catalysis, New Age, 2008.
- H. Kuhn, H.-D. Forsterling, D.H.
Waldeck, Principles of Physical Chemistry, Wiley, 2009.
- G.A. Somorjai, Y. Li ,
Introduction to Surface Chemistry and Catalysis (2n ed.), 2010.
- Advanced Polymer Chemistry,
Manas Chanda, Marcel Dekker, Inc.New York 2000.
Science and Technology, J. R. Fried, Prentice-Hall of India Pvt. Ltd., New Delhi, 1999.
CY 5017 - Principles Of Quantum Mechanics
Review of vectors and vector spaces, matrices
and determinants, eigenvalues and eigenvectors, similarity transformations,
ordinary differential equations- first and second order.
Solution of differential equations by power
series method: solutions of Hermite equation in detail. Orthogonality
properties and recurrence relations. Introduction to the solutions of Legendre
and Laguerre differential equations, Spherical Harmonics. Introduction to
Fourier series and Fourier transforms, convolution theorem.
Solution of the Schrodinger equation for exactly
solvable problems such as particle-in-a- box, particle-in-a-ring, harmonic oscillator
and rigid rotor. Tunneling, one dimensional potential barriers and wells.
Postulates of quantum mechanics, wave functions and
probabilities, operators, matrix representations, commutation relationships.
Hermitian operators, Commutators and results of measurements in Quantum
Mechanics. Eigenfunctions and eigenvalues of operators and superposition
principle. States as probability distributions and expectation values. The
expansion of arbitrary states in terms of complete set.
Angular momentum, commutation relationships,
basis functions and representation of angular momentum operators, Coupling
(addition) of angular momenta, Clebsch-Gordan coefficients and Wigner-Eckart
Solution of the Schrodinger equation for the
hydrogen atom, radial and angular probability distributions, atomic orbitals
and electron spin, Pauli’s exclusion principle and Aufbau principle.
The time dependent Schrödinger equation. Co-ordinate
and momentum space representation of operators and eigenstates; Properties of
eigenstates – single-valuedness, double differentiability, continuity,
boundedness / square integrability. Discrete and continuous
distributions; Unitary evolution and reversibility. Schrodinger and Heisenberg
representations. Projections and irreversibility.
Time-independent perturbation theory, degenerate
states, variational method, Hellmann-Feynman theorem Spectra and structure of helium atom, term
symbols for atoms.
Kreyszig, Advanced Engineering Mathematics, 5th edition, Wiley Eastern, 1989.
Arfken and Hans J. Weber, Mathematical methods for physicists, Prism Indian
A. McQuarrie, Quantum Chemistry, University Science Books, 1983.
W. Atkins, Molecular Quantum Mechanics, 2nd edition, Oxford University Press,
N. Levine, Quantum Chemistry, 3rd edition, Allyn and Bacon, 1983.
J. Griffiths, Introduction to Quantum Mechanics, Pearson Education, 2005.
Kuhn, H.-D. Försterling, and D.H. Waldeck, Principles of Physical Chemistry,
2nd Edn., Wiley, (2009).
P. Lowe, Quantum Chemistry, K. A. Peterson, Third edition, Academic Press,
CY 5018 - Quantum Chemistry And Group Theory
Born-Oppenheimer approximation, hydrogen molecule
ion, hydrogen molecule: valence bond and molecular orbital methods: Detailed
calculations for energies and overlaps.
Polyatomic molecules and hybridisation.
Conjugated pi-systems and Huckel theory, frontier orbital theory, configuration
Hartree-Fock method, self-consistent field
method and derivation of Hartree-Fock, Roothaan Equations.
Polyatomic basis sets, Gaussian, double-zeta and
polarized basis sets, population analysis and dipole moments. The Thomas-Fermi
model of the atom.
The metallic bond. Bloch theory, free electron
and tight binding model. Effective crystal field Hamiltonian: Steven's
equivalent operator method.
Electric and magnetic properties of molecules.
Introduction to multipole expansion, dipole moments, static polarizability and
hyperpolarizability, magnetic susceptibility, vector functions and vector
potential: shielding constants, spin-spin coupling and hyperfine interactions.
The concept of groups, symmetry operations and
symmetry elements in molecules, matrix representations of symmetry operations,
point groups, irreducible representations and character tables.
orthogonality theorem and its proof.
Application of group theory to atomic orbitals
in ligand fields, molecular orbitals, hybridization.
Classification of normal vibrational modes,
selection rules in vibrational and electronic spectroscopy. Woodward-Hoffmann
- D. A. McQuarrie, Quantum
Chemistry, University Science Books, 1983.
- P. W. Atkins, Molecular Quantum
Mechanics, 2nd edition, Oxford University Press, 1983.
- I. N. Levine, Quantum Chemistry,
3rd edition, Allyn and Bacon, 1983.
- A. Szabo and N. S. Ostlund,
Modern Quantum Chemistry, Dover, 1996.
- R. McWeeney, Coulson's Valence, Oxford University Press, 1979.
- F. A. Cotton, Chemical Applications
of Group Theory, Wiley, 1996.
M. Bishop, Group theory and Chemistry, Dover, 1989.
CY 6017 - Principles of
Molecular and Magnetic Resonance Spectroscopy
Interaction of radiation with matter, Einstein
coefficients, time dependent perturbation theory, transition probability,
transition dipole moments and selection rules, factors that control spectral
linewidth and lineshape. Beer-Lambert law and absorbance.
The rigid diatomic rotor, energy eigenvalues and
eigenstates, selection rules, intensity of rotational transitions, the role of
rotational level degeneracy, the role of nuclear spin in determining allowed
rotational energy levels. Classification of polyatomic rotors and the non-rigid
Vibrational spectroscopy, harmonic and anharmonic
oscillators, Morse potential, mechanical and electrical anharmonicity,
selection rules. The determination of anharmoncity constant and equilibrium
vibrational frequency from fundamental and overtones. Normal modes of
vibration, G and F matrices, internal and symmetry coordinates.
transitions, Franck-Condon principle. Vertical transitions. Selection rules,
parity, symmetry and spin selection rules. Polarization of transitions. Fluorescence
spectroscopy, polarizability and selection rules for rotation and vibrational
Expression for Hamiltonian/Energy - Zeeman
interaction, torque exerted by a magnetic field on spins, equation, its
solution and the physical picture of precession. Thermal equilibrium, Curie
susceptibility. Expressions for MR spectral sensitivity. Approach to
equilibrium, Bloch equations, the rotating frame, Steady state (continuous
wave) and Transient (pulsed) experiments, solutions of classical master
equation. Absorption and dispersion in cw and pulse experiments, the complex
Fourier transform. Field modulation in cw MR and derivative EPR lineshapes.
spin Hamiltonian, isotropic and anisotropic interactions.
EPR Hamiltonian. Theory of g-factors in EPR, transition metal complexes,
rare earth complexes. Theory of hyperfine interactions in π−type
free radicals, McConnell relation. The NMR Hamiltonian, shifts and couplings.
The Solomon equations and cross-relaxation, the
Overhauser effect, steady state NOE, sensitivity enhancement, transient NOE,
interatomic distance information.
The spin echo. Vector picture and algebraic
expressions for effect on spin evolution under field inhomogeneities, chemical
shifts and homonuclear/heteronuclear couplings, the basis of heteronuclear
Polarization transfer. Selective Population Inversion,
INEPT and RINEPT, sensitivity enhancement and spectral editing.
W. Atkins, Molecular Quantum Mechanics, 2nd edition, Oxford University Press,
P. F. Bernath, Spectra of Atoms and Molecules, 2nd Edition, Oxford University Press, 2005.
E. B. Wilson, Jr., J. C. Decius and P. C. Cross,
Molecular Vibrations: The Theory of Infrared and Raman Spectra, Dover Publications, 1980.
W. Demtroder, Molecular Physics, Wiley-VCH, 2005.
J. A. Weil and J. R. Bolton, (Eds), Electron
Paramagnetic Resonance: Elementary Theory and Practical Applications,
Second Edition, Wiley Interscience, John Wiley & Sons, Inc., 2007.
A. E. Derome, Modern NMR Techniques for Chemistry
Research, Pregamon, 1987.
Slichter, Principles of Magnetic Resonance, Third Edition, Springer-Verlag,
C. Farrar and E. D. Becker, Pulse and Fourier Transform NMR, Academic
Press, New York, 1971.
CY 5022 - Inorganic Chemistry
Qualitative and quantitative
estimations, synthesis, separation, purification, characterization and property
measurements of inorganic compounds with an emphasis on different techniques of
reaction set-up (air-sensitive, moisture-sensitive etc.). Exposure to various
spectroscopic characterization techniques.
- In-house laboratory manual and relevant literature
CY 5019 - Organic Chemistry
two-component mixtures of organic compounds. Synthesis and isolation of
organic compounds with an emphasis on different techniques of reaction set-up
(air-sensitive, moisture-sensitive etc.), separation / purification
(extraction, Soxhlet extraction, recrystallization, distillation, column
chromatography) and monitoring of reaction by TLC. Structure determination of the isolated pure
compounds by NMR spectroscopy, IR Spectroscopy and Mass spectrometry.
laboratory manual with the experimental procedures and relevant literature.
CY 5024 - Physical Chemistry
Experiments on thermodynamics, kinetics,
catalysis, electrochemistry, spectroscopy, photochemistry and macromolecules.
B.; Raghavan, P. S. Practical Physical Chemistry, Viva Books, 2010.
- Halpern, A. M.; McBane, G. C. Experimental Physical
Chemistry: A Laboratory Text Book, 3rd ed.; W. H. Freeman,
CY 5021 - Computational
Chemistry & Experimental Magnetic Resonance
Bound-state ab initio quantum mechanical &
density functional calculations, understanding of basis set types and sizes,
computational scalability, Hartree-Fock and Post-Hartree-Fock calculations for
determining electronic energies and associated molecular properties, electronic
structure and thermochemical properties, geometry optimization, study of
reaction mechanism, transition-state optimizations
Molecular Force-field calculations
Magnetic resonance experiments for physicochemical
characterization of molecular systems
- Franck Jensen, Introduction to computational
chemistry, 2nd Ed., John Wiley & Sons Ltd. (2007).
- N. Chandrakumar and S. Subramanian, Modern
techniques in high resolution FT NMR, Springer Verlag (1986).
- M.C.R. Symons, Chemical and biochemical
aspects of ESR Spectroscopy, Wiley (1978).
- R.K. Harris, NMR Spectroscopy: A
physicochemical view, Longman (1986).
- Gaussian online Manual : http://www.gaussian.com/g-ur/g03mantop.htm
- MOLPRO Manual: http://www.molpro.net
CY 6021 - Project
Objectives: To introduce students to research in various areas of chemistry by engaging
them to carry out a project under the supervision of a faculty for two
semesters during the third and fourth semesters.
Course content: Depends upon the type of project taken up by the student.
CY 6102 - Advanced
and trace metal ions in biology and their distribution, thermodynamic and
kinetic factors for the presence of selected metal ions; bioligands- amino acids,
proteins, nucleic acids, nucleotides and their potential metal- binding sites;
special ligands - porphyrins, chlorin and corrin.
Nomenclature and classification, chemical kinetics, the free energy of
activation and the effects of catalysts kinetics of enzyme catalyzed reactions-
Michaelis-Menten constant- effect of pH, temperature on enzyme reactions,
factors contributing to the catalytic efficiency of enzymes.
O2 binding and activation by heme, non-heme and copper proteins – MMO & RNR,
tyrosinase; DβM, PHM, Cytochrome c oxidase.
transport and storage proteins in bacterial and mammalian systems –
siderophores, transferrin, ferritin.
transport proteins – redox properties, organic- redox protein cofactors – FAD,
NAD, FMN, ubiquinone; blue copper proteins, cytochromes, iron- sulfur proteins
– rubredoxin, ferridoxins, HIPIP; electron transport chain (ETC) in
respiration, nitrogen-fixation and photosynthesis.
enzymes: Mo in N, and S-metabolism by Mo-pterin cofactors and Mo-Fe-cofactors.
NOx reductases, sulfite oxidase, xanthine oxidase, nitrogenase, P and M-
clusters in nitrogenase, transition-metal-dinitrogen complexes and insights
into N2 binding, reduction to ammonia.
in photosynthesis and O2 evolution: Photosystem I and II –
chlorophyll, oxygen evolving complex (OEC), 4Mn-cluster and O2 evolution.
enzymes with Mg, Zn, Ni: urease, peptidases and phosphatases and their
structure and function. Carbonic
anhydrase and carboxy peptidase.
bioinorganic chem–metals in medicine, anti-cancer agents–cisplatin,
radiopharmaceuticals (Tc), diagnostic (Gd in MRI) and therapeutic agents.
Toxicity of Hg, Cd, Pb and As and chelation therapy.
of Bioinorganic chemistry – Lippard and Berg, Univ. Science Books, 1994.
chemistry – Fenton, Oxford chemistry primer, 1995.
chemistry: Inorganic perspective in the chemistry of Life, Kaim and
chemistry – Shriver, Atkins, and Langford, 1994.
Chemistry – Bertini, Gray, Lippard and Valentine Viva books Pvt. Ltd. 1998.
CY 6103 - Chemistry of Crystalline Inorganic Solid State Materials
structure, properties, structure-property correlations and potential
applications of crystalline inorganic solid state materials.
– (Ba,K)BiO3, Cuprates, LnFeAsO, MgB2, CaC6
materials – La1-xSrxMnO3
compounds – BaTiO3, PbTiO3, Bi4Ti3O12,
materials – Lanthanide compounds
materials – zeolites, AlPO, MeAlPO, SAPO.
hybrid materials – Ruddlesden-Popper (RNH3)2An-1MX3n+1 series of metal halides, MOF compounds
Conductors – NASICON, AgI, NaAl11O17
materials – NaxCoO2, AgSbTe2, CoSb3,
for intercalation and redox reactions – LiCoO2, LiVS2,
NASICON, Chevrel phases
relevant examples from recent literature
C.N.R.; Gopalakrishnan, J. New directions in Solid State Chemistry;
Cambridge University Press: Cambridge, 1997 (ISBN 0-521-49907-0).
A.K. Solid state chemistry: compounds; Oxford University Press: Oxford, 1992 (ISBN: 0198551665, 9780198551669).
Lalena, J.N.; Cleary, D.A. Principles
of Inorganic Materials Design ; Wiley: New York, 2010 (ISBN:
J. Physical Chemistry of Ionic Materials: Ions and Electrons in Solids;
Wiley: New York, 2004 (ISBN: 978-0-470-87076-1).
Chemistry of Inorganic Materials VI (SYMPOSIUM QQ AT THE 2006 MRS FALL
Associates, Inc., 2007 (ISBN: 1558997962).
CY 6104 - Molecular Clusters
to molecular clusters
clusters: Geometric and electronic structure, three-, four- and higher connect
clusters, the closo-, nido-, arachno-borane structural paradigm,
Wade-Mingos and Jemmis electron counting rules, clusters with nuclearity 4-12
and beyond 12. Structure, synthesis and reactivity.
Transition-metal clusters: Low
nuclearity metal-carbonyl clusters and 14n+2 rule, high nuclearity
metal-carbonyl clusters with internal atoms. Structure, synthesis and
reactivity. Capping rules, isolobal relationships between main-group and
transition metal fragments, metal-ligand complexes vs heteronuclear cluster.
Isolobal analogs of p-block and d-block clusters, limitations and exceptions.
Clusters having interstitial main
group elements, cubane clusters and naked or Zintl clusters.
Molecular clusters in catalysis,
clusters to materials, boron-carbides and metal-borides.
examples from recent literature.
- D. M. P. Mingos and D. J. Wales;
Introduction to Cluster Chemistry, Prentice Hall, 1990.
- N. N. Greenwood and E. A.
Earnshaw; Chemistry of elements, Second Edition, Butterworth- Heinemann,
- T. P. Fehlner, J. F. Halet and
J-Y. Saillard; Molecular Clusters: A Bridge to solid-state Chemistry, Cambridge University press, 2007.
- B. D. Gupta and A.
J. Elias; Basic Organometallic Chemistry: Concepts, Synthesis, and
Applications, Universities Press (India), 2010.
- D. M. P. Mingos,
Essential Trends in Inorganic Chemistry, Oxford, University Press, 1998.
- C. E. Housecroft,
Metal-Metal Bonded Carbonyl Dimers and Clusters, Oxford Chemistry Primers
(44), Oxford, University Press, 1996.
CY 6105 - Supramolecular Chemistry
Definition of supramolecular chemistry.
Nature of binding interactions in supramolecular structures: ion-ion,
ion-dipole, dipole-dipole, H-bonding, cation-p, anion-p, p-p, and van der Waals interactions.
Synthesis and structure of crown
ethers, lariat ethers, podands, cryptands, spherands, calixarenes,
cyclodextrins, cyclophanes, cryptophanes, carcerands and hemicarcerands.,
Host-Guest interactions, pre-organization and complimentarity, lock and
key analogy. Binding of cationic, anionic, ion pair and neutral guest
Crystal engineering: role of H-bonding and
other weak interactions.
Self-assembly molecules: design, synthesis
and properties of the molecules, self assembling by H-bonding, metal-ligand
interactions and other weak interactions, metallomacrocycles, catenanes,
rotaxanes, helicates and knots.
Molecular devices: molecular
electronic devices, molecular wires, molecular rectifiers, molecular switches,
Relevance of supramolecular chemistry to
mimic biological systems: cyclodextrins as enzyme mimics, ion channel mimics,
supramolecular catalysis etc.
Examples of recent developments in
supramolecular chemistry from current literature
- J.-M. Lehn; Supramolecular
Chemistry-Concepts and Perspectives (Wiley-VCH, 1995)
- P. D. Beer, P. A. Gale, D. K.
Smith; Supramolecular Chemistry (Oxford University Press, 1999)
- J. W. Steed and J. L. Atwood;
Supramolecular Chemistry (Wiley, 2000)
CY 6106 - Organometallic
Chemistry for Organic Synthesis
Review of formalisms such as oxidation state,
18-electron rule, classes of ligands, structure and bonding. Review of reaction
mechanisms, ligand substitution, oxidative addition, reductive elimination,
migratory insertion, hydride elimination, transmetallation, nucelophilic and
electrophilic attack on the ligands coordinated to metals.
Organo zinc and copper reagents, preparation using
transmetallation, functionalized zinc and copper reagents, synthetic
applications in conjugate addition and allylic and propargylic substitution
Organo tin reagents, hydrostannation reaction and
synthetic utility of vinylstannanes and allylstannanes in addition and
Organoboron and aluminium reagents, alkyl and aryl
derivatives, synthesis and examples of applications in C-C bond forming
Organotitanium and zirconium reagents, metallocene
complexes in C-C bond forming reactions. Addition to enynes and diynes,
hydrozirconation, metallocycle formation and their synthetic utility.
Metal (W, Cr, Rh, Ru, Mo) carbene complexes, Fischer,
Schrock and Grubbs type carbene complexes, comparison of their stability and
reactivity, reactions of Fischer carbene complexes and their synthetic utility,
Dötz reaction, simple and cross metathesis reactions, ring opening, ring
closing metathesis in organic synthesis, examples from macrocycles synthesis.
Copper and rhodium based carbene and nitrene complexes, cyclopropanation, Rh
catalysed C-H insertion and aziridination reactions including asymmetric
version. Introduction to N-heterocyclic carbene metal complexes.
Metal (Fe, Cr, Mo, Ni, Co, Rh) carbonyl compounds in
organic synthesis. C-C bond forming. Cyclooligomerization of alkenes, enynes
and alkynes, Vollhardt reaction. Carbonylation and decarbonylation reactions
and hydroformylation reaction.
Metal (Fe, Pd) ene, diene and dienyl complexes, metal
complexes as protecting groups, activation towards nucleophilic addition reaction
and rules governing such additions, synthetic utility. p-allyl palladium, nickel and iron complexes, synthesis and their
synthetic utility. Various Wacker type oxidation and cyclization reactions
including asymmetric version.
Metal (Co, Zr) alkyne complexes, protection of triple
bond, C-C bond forming reactions such as Pauson-Khand reaction, alkyne
cyclotrimerization and oligomerization reaction.
Metal (Cr, Fe, Ru) arene complexes, synthesis and
structure. Activation of arene nucleus and side chain. Nucleophilic
substitution and addition of arene.
Metal (Rh, Ir) catalyzed C-H activation reactions and
their synthetic utility.
- Schlosser, M., Organometalllics in Synthesis, A
manual, John Wiley, New York, 1996.
- Hegedus, L.S.; Transition metals in the
synthesis of complex organic molecules, second edition, University
Science, Book, CA, 1999.
- Astruc, D.; Organometallic Chemistry and
Catalysis, Springer Verlag, 2007.
- Davies, S. G.; Organotransition
metal chemistry: Applications to organic synthesis, Pergamon Press, New York, 1986.
CY 6107 - Heterocyclic Chemistry
classification of heterocycles
and reactions of a) heterocyclic analogues of cyclopropane, cyclobutane,
cyclopentadiene and benzene containing one or more heteroatoms (azeridine,
oxirane, thiirane, oxaziridine, azetidine, azetidinone, oxetane, oxetanone,
thietane, pyrrole, furan, thiophene, 1,2- and 1,3-azoles, triazoles, pyridine,
pyryliums, diazines, triazine and their oxy-derivatives); b) fused heterocycles
containing one or more heteroatoms (indoles, benzofurans, benzothiophene,
benzanellated azoles, quinolines, isoquinolines, benzopyrones)
Heterocycles in natural
products, medicine and materials.
- Joule, J. A. and
Mills, K. Heterocyclic Chemistry, Fifth Edition, Wiley, 2010.
- Gilchrist, T. L.,
Heterocyclic Chemistry, Prentice Hall, 1997.
- Acheson, R. M. An
Introduction to the Chemistry of Heterocyclic Compounds, 3rd Ed, Wiley India
Pvt Ltd, 2008.
- Eicher, T.; and Hauptmann, S.; The chemistry of Heterocycles, Wiley-VCH, Weinheim, 2003.
CY 6108 - Medicinal Chemistry
and definition of Pharmacophore. Pharmacodynamics and Pharmacokinetics –. Drug
targets: enzymes and receptors. Competitive, non-competitive and allosteric
inhibitors, transition-state analogs and suicide substrates. Nucleic acids as
drug targets: reversible DNA binding agents, DNA alkylating agents and DNA
strand breakers. ADMET of drugs: Factors affecting Absorption, Distribution,
Metabolism, Elimination and Toxicity.
Discovery, Design and Development. Structure-activity relationships: Strategies
in drug design. QSAR and combinatorial synthesis. Optimization of drug-target
interactions and access to drug targets. Pro-drugs and drug delivery systems.
of drug development through specific examples: a) Antibacterials: sulfonamides
and penicillins b) Antivirals: case studies with inhibitors of reverse
transcriptase (nucleoside reverse transcriptase- and non-nucleoside reverse
transcriptase inhibitors) and protease inhibitors. c) Anticancer agents:
antimetabolite-based approaches, those which affect signaling pathways or
structural proteins such as tubulin. Drug resistance, Drug synergism and
- Patric, G. L., An
Introduction to Medicinal Chemistry. 3rd ed.; Oxford University Press: 2005.
- Silverman, R. B., The
Organic Chemistry of Drug Design and Drug Action. 2nd ed.; Academic Press:
- Williams, D. A.;
Lemke, T. L., Foye's Principles of Medicinal Chemistry. 5th ed.; Wolters
Kluwer Health (India) Pvt. Ltd.: 2006.
CY 6109 – Photochemistry
Principles and concepts: An overview of: Laws of photochemistry, Beer-Lambert
law, electronic energy levels, atomic and molecular term symbols,
singlet-triplet state, intensity and strength of electronic transition,
selection rules for electronic transition, Jablonski diagram and photophysical
processes, Franck-Condon principle.
Excited state lifetime, steady state and time resolved
emission, factors affecting excited state energy: solvent effect, TICT.
Excited state kinetics, quantum yield expressions,
excimer and exciplex, kinetics of luminescence quenching: static and dynamic,
Stern-Volmer analysis, deviation from Stern-Volmer kinetics. Photoinduced
electron transfer rates, free energy dependence of electron transfer on rate,
Photoinduced energy transfer, FRET, rate and efficiency calculation of FRET.
of fluorescence and phosphorescence and lifetimes. Introduction to
time-resolved techniques for absorption and emission measurements, detection
and kinetics of reactive intermediates. Examples of low temperature matrix
isolation of reactive intermediates.
of alkene, cis-trans isomerization, photocycloaddition reactions of
alkene, photochemical electrocyclic and sigmatropic reactions, di-pi-methane
rearrangment, electron transfer mediated reactions of alkene. Photochemistry of
carbonyl compounds, Norrish type I and type II reactions, enone and dienone
cycloadditions. Photochemistry of aromatic systems, electron transfer and
nucleophilic substitution reactions. Photochemistry of nitro, azo and diazo
compounds. Photochemistry involving molecular oxygen, generation and reactions
of singlet oxygen. Photo-fragmentation reactions (Barton,
Fluorescence based sensors – examples of molecular and
supramolecular systems. Conversion of solar energy to chemical and other forms
of energies, solar photovoltaic cell, basic principle and design of the cell.
- Fundamental of Photochemistry, K. K. Rohatgi-Mukherjee, New Age International (P)
Ltd., New Delhi, 1986.
- Principles of Fluorescence
Spectroscopy, 3rd Ed., J.
R. Lakowicz, Springer, New York, 2006.
- Fundamentals of Photoinduced
Electron Transfer, G. J. Kavarnos,
VCH publishers Inc., New York, 1993.
- Molecular Fluorescence:
Principles and Applications, B.
Valeur, Wiley-VCH Verlag GmbH, Weinheim, 2002.
- Modern Molecular Photochemistry
of Organic Molecules, N. J. Turro, V.
Ramamurthy, J. C. Scaiano, University Science, Books, CA, 2010.
- Photochemical Synthesis, I. Ninomiya, T. Naito, Academic Press, New York, 1989.
CY 6110 - Stereoselective Synthesis of Natural Products
Broad classification of natural products. Isolation,
biosynthesis and stereo/enantio-selective synthesis of representative examples
from the domain of Alkaloids, Steroids, Terpenes, Hormones, Pheromones,
Macrolides, Penicillins and Prostaglandins. Synthesis of lead molecules based
on natural products for different therapeutic areas.
- Classics in Total Synthesis by K.
C. Nicolaou & E. J. Sorensen, VCH, 1996.
- Classics in Total Synthesis II, K.
C. Nicolaou & S. A. Snyder, VCH, 2003.
- The Logic of Chemical Synthesis by
E. J. Corey & X-M. Cheng
- Natural Products Chemistry &
Applications, Bhat, S.V.; Nagasampagi, B. A. & Meenakshi, S Narosa
Publishing House, 2009
- Classics in Stereoselective
Synthesis by Carreira, E. M.; Kvaerno, L, Wiley VCH, 2009
CY 6111 - Electron Spectroscopy
Photoelectric effect: Need for electron
spectroscopy, basic principles of electron spectroscopy, classification of
various spectroscopic techniques, history.Photoelectron spectroscopy: Electron
energy analysis; photon sources -- UV, X-ray, synchrotron; vacuum - angular
dependence - cross section and its determination; valence and core
photoemission - Koopmans’ theorem; final state effects; photoelectron
diffraction; band structure- holography- circular dichroism - supersonic
molecular beam spectroscopy - coincidence studies. Applications of
photoelectron spectroscopy – catalysis, surface structure. Size dependence of
electronic structureAuger electron spectroscopy:
introduction - instrumentation - classification of various transitions -
quantification - applications.
Electron energy loss spectroscopy: Franck and
Hertz experiment -- instrumentation -selection rules-theory - studies on
molecules - surface states - high resolution spectroscopy - adsorption and
Related techniques: Inverse photoemission -
multiphoton ionization - electron momentum spectroscopy -
photoionization-photodetachment - zero kinetic energy photoelectron
spectroscopy - spin resolved photoemission - recent advances in
instrumentation-brighter photon sources. Several of form of infra-red
spectroscopy, viz., transmission, diffuse reflectance (DRIFT),
reflection-absorption (RAIRS) and multiple internal reflection (MIR).
Hufner, Photoelectron Spectroscopy, Springer-Verlag, Heidelberg, 1995
K. Ghosh, Introduction to Photoelectron Spectroscopy, Wiley Interscience,
D. Baker and C. R. Brundle, Eds, Electron Spectroscopy, Vol. 1 - 4
Academic Press, 1978.
Ibach, Electron Energy Loss Spectroscopy, Springer Verlag, 1992.
Briggs and M. P. Seah, Editors, Practical Surface Analysis, 2nd ed. vols 1
& 2, Auger and x-ray photoelectron spectroscopy, John Wiley &
CY 6112 - Surface
Chemistry and Catalysis
Surface phenomena: Structure of clean surfaces; Notation of surface structure;
Structure of adsorbate layers; Stepped surfaces; Surface relaxation and
reconstruction; Dynamics and energetics of surfaces.
Heterogeneous Catalysis: Adsorption isotherms, surface area, pore size and
acid strength measurements; Porous solids; Catalysis by metals, semiconductors
and solid acids; Supported metal catalysts; Catalyst preparation, deactivation
and regeneration. Model catalysts: Ammonia synthesis; Hydrogenation of carbon
monoxide; Hydrocarbon conversion.
Instrumental methods of catalyst characterization: Diffraction and thermal methods; spectroscopic and
Zangwill, Physics at Surfaces, Cambridge Univ. Press, 1988.
Gates, Catalytic Chemistry, Wiley, 1992.
- A.W. Adamson, A.P. Gast, Physical Chemistry of
Surfaces, Wiley, 1997.
- J. M. Thomas and W.J. Thomas, Principles and
Practice of Heterogeneous Catalysis, Wiley-VCH, 1997.
- K.W. Kolasinski, Surface
Science: Foundations of Catalysis and Nanoscience, Wiley, 2002.
Chakrabarty and B. Viswanathan, Heterogeneous Catalysis, New Age, 2008.
- G.A. Somorjai, Y. Li , Introduction to Surface
Chemistry and Catalysis, Wiley, 2010.
chemistry of surfaces by Arthur W. Adamson 1990
- Chemical kinetics and catalysis by R.I. Masel,
chemical physics of surfaces by Roy S. Morrison, S. Roy, 1990.
introduction to chemisorption and catalysis by metals", R.P.H. Gasser,
techniques of surface science by D.P. Woodruff, T.A. Delchar, Cambridge Univ.
to Scanning Tunneling Microscopy by C. J. Chen, Oxford University Press, New
CY 6113 - Chemistry of Macromolecules
Basic concepts - classification, nomenclature, molecular weights, molecular weight
distribution, glass transition, degree of crystallinity, morphology, and
viscosity-molecular weight, mechanical property - molecular weight
Molecular weights and Methods of determination, molecular weight distribution, size and
shape of macromolecules. Intrinsic viscosity, Mark-Houwink relationship.
Chain structure and configuration, conformation, size of an ideal chain (freely jointed
chain and other models), Real chains, Flory theory.
Thermodynamics of polymer solutions.
Molecular motion (self-diffusion, hydrodynamic radius, Rouse Model, Zimm Model,
entangled polymer dynamics and de Gennes reptation model).
Glass transition temperature – elementary theories and methods of determination.
Variation of glass transition with structure.
Rubber elasticity - concepts, thermodynamic equation of state. Elementary theories of
viscoelasticity (Maxwell, Voight).
Mechanisms and Methods of Polymerization - Step (condensation) polymerization - Description -
Reactivity Functional Groups - Kinetic and thermodynamic considerations -
Molecular weight distribution. Chain polymerization, controlled radical
polymerizations (INIFERTER, ATRP, RAFT, SET). Living Polymerizations.
Ziegler-Natta and metathesis polymerizations.
J. Young and P. A. Lovell, Introduction to Polymers, 2nd Edition, Chapman and Hall, 2002.
W. Billmeyer, Textbook of Polymer Science, 3rd Edition, John Wiley, 1994.
R. Gowariker, N. V. Viswanathan, Jayadev Sreedhar, New Age International
(P) Ltd, 2005.
Odian, Principles of Polymerization, Fourth edition, Wiley-Interscience,
H. Sperling, Introduction to Physical Polymer Science, Wiley-
Rubinstein and R. A. Colby, Polymer Physics, Oxford University Press,
CY 6114 - Chemical And Electrochemical Energy Systems
Available energy options, their advantages and disadvantages.
Environmental effects, comparative evaluation of energy options and energy
Fossil fuels: petroleum, natural gas and coal -
Origin, processing and production of value added products - available current
Nuclear Energy: Principles of Fission - Fission
reactors, U enrichment and processing of spent fuels. Nuclear reactor kinetics
and control - nuclear fusion - magnetic and other confinement - evaluation of
the option of nuclear energy.
Electrochemical power sources - theoretical background on the basis of
thermodynamic and kinetic considerations.
Primary cells - various types, especially magnesium and aluminium based cells - magnesium
Secondary cells: classification based on electrolyte type, temperature of operation on the basis
of electrodes - chemistry of the main secondary batteries - Batteries for
electric vehicles - present status.
Fuel cells - classification - chemistry of fuel cells - detailed description of
hydrogen/oxygen fuel cells - methanol - molten carbonate solid polymer
electrolyte and biochemical fuel cells.
Solar energy conversion devices - photovoltaic cells - photoelectrochemical cells -
semiconductor electrolyte junctions photocatalytic modes for fuel conversion
process - photobiochemical options.
Hydrogen as a fuel - production (thermal, electrolysis, photolysis and
photoelectrochemical) storage and applications of hydrogen storage.
Other methods of energy conversion: processes especially in the form of storage as
A. Vincent Modern Batteries, Edward Arnold, 1984.
Narayanan and B. Viswanathan, Chemical and Electrochemical energy systems,
Orient Longmans, 1997.
- K. Sriram, Basic Nuclear Engineering, Wiley Eastern, 1990.
S. J.. Appleby and F. K. Foulkes, Fuel cell Hand Book, Von Nostrand Reinhold,
Linden, Hand book of batteries and Fuel cells, McGraw Hill Book Company,
Ohta, Solar Hydrogen energy systems, Peragamon Press, 1979.
Gratzel, Energy Resources through photochemistry and catalysis, Academic Press,
Ohta, Energy Technology, Sources, Systems and Frontiers conversions, Pergamon,
- J. G. Speight, The chemistry and technology of
petroleum, Marcel Dekker Inc. (1980).
CY 6115 - Chemistry of the Earth’s Atmosphere
Introduction to the Earth’s Atmosphere:
Evaluation of the
Earth’s atmosphere – Layers of atmosphere – Pressure and Temperature variations
– Scaling of atmospheric processes.
Role of Chemical Compounds on Ozone budget:
Chemical composition of the Earth’s
atmosphere – Compounds containing Sulfur, Nitrogen, Carbon, Halogens –
Atmospheric Ozone – Ozone loss – role of the chemical compounds – Atmospheric
lifetimes – Theories – Determination of the lifetimes – Laser Induced Fluorescence
Studies (LIF measurements) – Cavity Ring Down method; Radicals in the Earth’s
atmosphere – Ozone generation – Global warming – Global Warming Potential (GWP)
– Ozone Depletion Potential (ODP)
Chemistry of Troposphere and Stratosphere:
Troposphere – Chemistry of hydroxyl
radicals – Photochemical cycles of NO2, NO and O3 –
Chemistry of NOx and carbon monoxide – Methane – Tropospheric
reservoir molecules – H2O2, CH3OOH, HONO, PAN,
Role of VOC and NOx in the ozone formation – Chemistry of VOCs –
sulfur compounds – nitrogen compounds;
Stratosphere – Chapman mechanism – HOx cycle – Halogen cycles – Antarctic ozone hole – Polar stratospheric clouds –
Heterogeneous stratospheric chemistry – Global sulfur and carbon cycles – Role
of H2O in both troposphere and the stratosphere.
Atmospheric Radiation and Photochemistry:
Radiation – Terrestrial and solar
radiation – Energy balance for Earth and Atmosphere – Radiative flux – Actinic
flux; Photochemistry – Absorption of radiation by atmospheric gases – Absorption
by O2 and O3 – Photolysis rate as a function of altitude
– Photodissociation of O3, NO2.
Aerosols and Other Physical Processes:
Aerosols – formation – Size
distribution – Chemical composition – thermodynamics of aerosols; Nucleation –
Classical theory of homogeneous nucleation – Experimental measurement of
nucleation rates – heterogeneous nucleation; Wet and dry deposition.
Atmospheric chemistry and Physics by John H.
Seinfeld, Spyros N. Pandis; Second edition, John Wiley, 1997.
Introduction to Atmospheric Chemistry by Daniel
J. Jacob, Princeton University Press, 1999.
Introduction to Atmospheric Chemistry by Peter V.
Hobbs, Cambridge University Press, 1st edition, 2000.
of Atmospheres: An Introduction to the Chemistry of the Atmospheres of
Earth, the Planets, and Their Satellites by Richard P. Wayne, Cambridge
University Press, 3rd edition, 1991.
CY 6116 - Advanced Solution Thermodynamics
Ideal and non-ideal solutions, activity and
activity coefficients, mixing and excess properties of liquid-liquid mixtures.
Theories of solutions of electrolyte and non-electrolyte liquids: van Laar
theory, van der Waals theory, Scatchard-Hildebrand theory, Lattice theory,
Prigogine Cell theory, Flory equation of state theory, Prigogine-Flory-Patterson
theory, Extended Real Associated Solution model and Kirkwood-Buff theory.
Modern experimental techniques:
determination of vapour-liquid equilibrium by static and dynamic methods, heat
capacity and heat of mixing by calorimeters, and determination of volumetric,
transport, acoustic and optical properties of liquid-liquid mixtures.
Thermodynamic relations of excess Gibbs energy, excess entropy, excess
enthalpy, excess volume, viscosity deviation, excess heat capacity and excess
compressibility. Partial molar properties, their physical significance and
methods of their determination. Study of non-ideal behaviour of various types
of solutions: nonpolar + nonpolar, polar + nonpolar, polar + polar, and
mixtures with hydrogen-bond formation and charge transfer complexes;
interpretation in terms of molecular interactions.
Empirical and semi-empirical formulas,
theoretical expressions, correlations, group contribution methods and
computational models for the prediction of thermodynamic properties of liquids
and liquid mixtures.
- Prausnitz J. M.,
Lichtenthaler R.N., Azevedo E.G., Molecular Thermodynamic of Fluid-Phase
Equilibria, (Prentice Hall, 3rd edition, 1998).
- Rowlinson J.S.,
Liquid and Liquid Mixtures, (Springer; 1st edition, 1995).
- Acree W.E.,
Thermodynamic Properties of Nonelectrolyte Solutions, (Academic Press,
- J. Bevan Ott, Juliana
Boerio-Goates, Chemical Thermodynamics: Advanced Applications, (Academic
Press, 1st edition, 2000).
- Prigogine, The
Molecular Theory of Solutions, (North Holland Publishing Co. Amsterdam
Ben-Naim, Molecular Theory of Solutions, (Oxford University Press, USA, 2006).
CY 6117 - Advanced Optical Spectroscopy
of basic concepts: Light-matter
interaction, Einstein coefficients, introduction to lasers, transition dipole
moment, selection rules for electronic transitions, Jablonskii diagram,
fluorescence and phosphorescence, kinetics of unimolecular and bimolecular
concepts: Theory of nonradiative
transitions, spin-orbit coupling and singlet-triplet transitions, polarized
light absorption and emission: fluorescence anisotropy, solvation dynamics,
energetics and dynamics of bimolecular processes like excimer and exciplex
formation, resonance energy transfer, mechanisms of fluorescence quenching,
introduction to non-linear spectroscopy.
and instrumentation: Uv-Vis
spectrophotometry, steady-state fluorimetry, lasers as excitation sources,
time-resolved fluorimetry, transient absorption spectroscopy, surface plasmon
spectroscopy, evanescent wave spectroscopy, multiphoton spectroscopy,
single-molecule spectroscopy, fluorescence correlation spectroscopy.
Applications: Microscopy (optical, phase-contrast, confocal, FLIM).
Applications in biology and analytical chemistry.
- Modern Spectroscopy, J M Hollas,
John Wiley & Sons, 4th Edn, 2004
- Modern Optical Spectroscopy,
William W Parson, Springer, Student Edn, 2009
- Fundamentals of Photochemistry,
K K Rohatgi-Mukhejee, Wiley Eastern Ltd, 1992
- Principles of Fluorescence
Spectroscopy, J R Lakowicz, Springer, 3rd Edn, 2006
- Laser Spectroscopy-
Basic concepts and instrumentation – W. Demtroder (Springer 3rd edition, 2004)
CY 6118 - Experimental Methods in Chemistry
and Gas Pressure: Concepts of vacuum
(Low, medium, high and ultra-high vacuum; vacuum pumps and gauges; pressure
measurements; ); kinetic theory concepts (molecular density; mean free path of
particles in the gas phase; incident molecular flux on surfaces; gas exposure;
sticking coefficient; surface coverage; variation of parameters with pressure).
Over layers and Diffraction: Two-dimensional lattice; reciprocal space; over
layer structure; low energy electron diffraction (LEED).
Imaging and Depth Profiling: Basic concepts in surface imaging; secondary
electron microscopy (SEM); secondary Auger microscopy (SAM); scanning probe
microscopy (SPM); scanning tunneling microscopy (STM); transmission electron
microscopy (TEM); surface imaging; depth profiling. Associated techniques of microscopy
Chemical Analysis: Non-destructive techniques: Wavelength and energy
dispersive X-ray fluorescence spectroscopy (WDS and EDS); X-ray absorption
spectroscopy (XANES and EXAFS); secondary ion mass spectrometry (SIMS);
temperature programmed desorption (TPD); thermal desorption spectroscopy
(TDS). Destructive techniques: Atomic absorption spectroscopy (AAS);
inductively coupled plasma-atomic emission spectroscopy (ICP-AES).
Electroanalytical Techniques: Voltametry; coulometry; amperometry; potentiometry;
polarography; electrolytic conductivity; impedance spectroscopy.
Separation Methods: Normal and reversed phase liquid chromatography
(NP- & RP-LC); Gas Chromatography (GC); GC-MS; High Performance Liquid
Chromatography (HPLC); Size-Exclusion Chromatography (SEC); Ion
Reading assignments on: Quantitative measurements: Limit of detection, limit of quantification,
sensitivity, calibration, interferences, sampling; Laboratory practice, laboratory automation.
Wiesendanger, Scanning Probe Microscopy and Spectroscopy, Cambridge University Press, 1994.
A. Settle, Handbook of instrumental techniques for analytical chemistry, Prince Hall, New Jersey, 1997.
W. Kolasinski, Surface science: Foundations of catalysis and nanoscience, John
Wiley and Sons, West Susses, 2002.
A. Skoog, D. M. West, F. J. Holler and S. R. Couch, Fundamentals of analytical
chemistry. Brooks/ColeCengage learning, New Delhi, 2004.
Atkins and J. de Paula, Atkins’ physical chemistry, 8th Ed., Oxford
University Press, New Delhi, 2008.
Pradeep, Nano: The essentials, McGraw-Hill Education, New Delhi, 2010.
- F. Scholz, Electroanalytical Methods, Springer, 2nd Ed., 2010.
CY 6119 - Group Theory and Molecular Spectroscopy
The complete nuclear permutation and permutation –
inversion group, molecular symmetry groups, Double groups, point group
symmetry, representation and character tables. The molecular Hamiltonain and
its symmetry. Nuclear spin statistics. Examples of application of MS group to
non-rigid molecules and molecular complexes.
General formalism for molecular Hamiltonians in
curvilinear coordinates –Podolsky transformation, Echart-Sayvetz. Rotational –
vibrational Hamiltonians with emphasis on coupling terms for semirigid diatomic
and polyatomic molecules. The Wilson – Howard – Darling - Dennison and the
Watson Hamiltonians. Contact transformation and the derivation of effective
rotational Hamiltonians for vibrational degrees of freedom. Coriolis and
centrifugal coupling. Advanced theory of line intensities for infrared and
Raman Spectra. Symmetry of ro-vibronic wave function and introduction to
vibrational – rotational spectra of non-rigid molecules and molecular complexes
- Bunker, P.R. and Per Jensen,
Molecular Symmetry and Spectroscopy, NRC Press, Ottawa, Canada, 1998.
- Wilson, Jr.E.B., Decius, J.C. and Cross, P.C., Molecular
vibrations, Dover,New York, 1980
- Allen, Jr.H.C and Cross,P.C.,
Molecular Vib-Rotors: The Theory and Interpretation of High Resolution Infrared
Spectra, Wiley, New York, 1963.
- Papousek, D. and Aliev, M.R.
Molecular Vibrational-Rotational spectra, Elsevier, 1982.
- Bishop,D.M., Group Theory and
Chemistry, Dover, New York, 1993.
- Bhagavantam, S. and Venkatarayudu,
T., Theory of Groups and its applications to Physical Problems, Academic Press,
New York, 1969.
CY 6120 - Molecular and Statistical Reaction Dynamics and Scattering
Transition state Theory – Thermodynamics formulation;
micro-canonical and variational transition state theory; flexible transition
states. Unimolecular reaction dynamics, RRK and RRKM models, thermal activation,
density of state. State preparation and intra molecular vibration energy
distribution; stochastic master equation approach dynamical approaches to
unimolecular reaction rates.
Electron transfer reactions, Marcus model. Statistical
density operator for molecular states and the equations of motion for chemical
system; Chemical reactions in solutions, diffusion equation, Kramer’s and
Grote –Hynes models. Quantum theory of reaction rates – flux-flux
correlation function approach. Kubo formalism Quantum transition state
Potential energy surface, bimolecular reaction,
elementary quantum dynamics. Microscopic reversibility and detailed balance.
Different forms for intermolecular potentials. Statistical sampling for
simulations. The Metropolis Monte Carlo method; finite difference methods such
as verlet algorithm and predictor-corrector methods. Introduction to quantum Monte Carlo. Procedure. Introduction to time-correlation and autocorrelation functions.
Molecular Scattering (elementary aspects only):
Bimolecular collisions, collision number two-body
classical scattering. Cross sections, intermolecular potentials, import
parameter principle of microscopic reversibility. Quantum theory
of scattering: particles in central potentials partial waves, Born
approximation optical theorem. Formal time independent scattering theory. The S
matrix. The Lippmann – Schwinger equation – for structureless particles. Rate
of change of observables, collision rates in ensembles and the relaxation
equation. The wave (Moller) operator and time dependent collision theory, time
reversal and reciprocity
- Steinfeld, J. I.,
Francisco, J.S. and W.L., Chemical Kinetics and Dynamics, Prentice Hall, New Jersey, 1998.
- Baer, T and Hase,
W.L., Unimolecular Reaction Dynamics: Theory Experiments, Oxford University Press, Oxford, 1996.
- Allen, D.J. and
Tildesley, M.P., Computer Simulation in Liquids, Oxford University Press , U.S.A., 1996.
- Haile, J.M.,
Molecular Dynamics Simulations, Wiley, U.S.A., 1997.
- Taylor, J.R.,
Scattering Theory: The Quantum Theory of Non-relativistic Collisions, Dover, New York, 2006.
- Levine, R.D.,
Molecular Reaction dynamics, Cambridge University Press, 2006.
- Levine, R.D.,
Quantum Mechanics of Molecular Rate Processes, Dover, New York, 1999.
- W.H. Miller, in
Dynamics of Chemical Reactions, ed.R.E. Wyatt, Marcel-Dekker, U.S. A., 1998.
CY 6121 - Advanced Electronic Structure and Density Functional Theory for Molecules
The Hartree – Fock method, derivation and
interpretation of HF equations, Roothaan equations. Basis sets – Gaussian and
Slater type orbitals Independent electron pair approximation, coupled cluster
approximation, cluster expansion of a wave function. Configuration
interactions. Many body approach Moller – Plesset perturbation theory.
Diagrammatic representation, one particles perturbation. Static electric and magnetic
properties of molecules and multiple
Density matrices, reduced density operators, Thomas –
Fermis model, Hobenberg – Kohn theorem. Chemical potential. Hardness and
softness, Kohn – Sham method – basic principles, local density and Xa approximation, spin density functional and local spin density
approximation. Exchange correlation energy-functional. Introductory account of
popular functionals – B3LYP and MPW1PW91.
Simple applications of density functional theory for
Electrons in the periodic lattice. Bloch states and
Dynamics of interacting quantum spin systems in the
presence of external fields – Ising and Heisenberg Hamiltonians. Theory of
Ferromagnetism. Quantum phase transitions.
- Szabo, A. and Ostlund, N.S., Quantum Chemistry, Dover, New York 1996.
- Helagaker, T., Jorgenson,
P. nad Oslen. J. Molecular Electronic
Structure Theory, John Wiley & Sons, New York, 2000.
- Cook, D.B., Handbook of
Computational Quantum Chemistry, Dover, New York, 2005.
- Parr, R.G. and Yang, W. Density
Functional Theory of Atoms and Molecules, Oxford University Press, Oxford, 1989.
- Mc Weeny, R., Methods of Molecular
Quantum Mechanics, Academic Press, San Diego, 2001.
- Koch, W.C. and Holthausen, M.C., A
Chemist’s Guide to Density Functional Theory, Wiley-VCH, Germany, 2000
- Aurerbach, A. Interacting
Electrons and Quantum Magnetism, Springer, 1994.
- Mattis, D.C., Theory of Magnetism, World Scientific, Singapore, 2006
- Van Vleck, J. H., theory of
Electric and Magnetic Susceptibilities, Oxford, U.S.A., 1932
CY 6122 - Numeric Methods for Computational Chemistry
Introduction to C Programming:
Variables and arithmetic expressions, Symbolic
Constants, Input and Output, Arrays and functions, Data types, arithmetic,
relational and logical operators, simple control-flow statements, classes and
modules and ability to write small programs in C for computations such as
function evaluation and elementary linear algebra.
Introduction to FORTRAN programming:
Constants and variables, arithmetic, input and output
statements, control statements (Do, Go To If statements) , arrays, subprograms
(Functions and subrountines), modules and ability to write small programs for
computations such as function evaluation and elementary linear algebra.
Numerical interpolation, Polynomial and cubic spline
interpolation, extrapolation of data.
Numerical first and second derivatives, error analysis
and Richardson’s method.
Non-linear equations and roots of polynomials,
Newton-Raphson method, secant method and Bairstow method.
Numerical integration: Gaussian
quadrature—Gauss-Hermite and Gauss-Legendre intervals; applications form
quantum chemistry with Gaussian orbitals
Linear algebra: Householder reduction and LU
decompositions, matrix inversion, determinant evaluation and eigenvalues and
eigenvectors of hermitian (complex) and symmetric (real) matrices.
Iterative methods for large-scale eigen value problems
– Lanczos recursion, Arnoldi algorithm and Davidson’s method. Or Fast Fourier
transform, Fourier transform of real data in two and three dimensions.
Introduction to finite basis representation and
discrete variable. Simple applications from computational chemistry and
Press, W.H., Teukolsky, S.A.,
Vetterling W.T.and Flannery, B.P., Numerical Recipes; The Art of scientific
Computing, Cambridge University Press, New York, 2007.
Lanczos, C., Applied Analysis, Dover New York, 2010.
Koonin, S.E. and Meredith , D.C., Computational Physics , Fortran Version, Version, Westview Press, U.S.A., 1998.
Kerninghan, B.W. and Ritchie,
D.M., The C Programming Language, Prentice Hall, New Jersey, 1988.
Rajaraman , V., Computer
Programming on Fortran 90 and 95, Prentice-Hall of India, New Delhi, 2006.
Light, J.C. and
Carrington Jr., T., Discrete Variable Representations and Their Utilization,
Advances in Chemical Physics, Volume 114, pp 263-310, 2000.
CY 6101 - Magnetic Resonance Imaging
Introduction to Magnetic Resonance -
Principles of Spatial encoding in Magnetic Resonance - application of magnetic
field gradients - Larmor frequency as a function of position - frequency
encoding - the generation of profiles in NMR and ESR experiments run in the
presence of gradients
Combination of frequency encoding with
phase encoding for 2D imaging; ‘field of view’ in phase and frequency
directions; the basic Fourier imaging experiment (‘spin warp imaging’) -
gradient echoes; spin echo imaging; chemical shift selective imaging
Reciprocal space (k space)
description of imaging experiments - parallel, radial and single pass raster
Slice selection for 2D imaging - shaped
pulses and slice profiles; slice thickness as a function of selective pulse
bandwidth and slice gradient; gradient trimming for magnetization refocusing;
multiple slice selection
3D Fourier imaging with two phase
encode gradients; Echo Planar Imaging
Metabolite imaging; Diffusion weighted
imaging; flow imaging
Materials and in vivo applications
Multiple Quantum (mq) imaging - point
scan in k space with phase encoding alone; combination of mq phase
encode with sq frequency encode for line scans in k space; applications
to polymers, solution state and lyotropics
Spectral-Spatial imaging - chemical
shift imaging (csi); mq-csi
NMR Imaging of solids - stray field
imaging (STRAFI); projection reconstruction imaging
CW ESR imaging
Volume selective spectroscopy
Mansfield and P. Morris, “NMR Imaging in BioMedicine”, Academic Press, NY
Callaghan, Principles of NMR Microscopy, Oxford (1991/1994)
Kimmich, NMR Tomography, Diffusometry, Relaxometry, Springer (1997)
Blümich, NMR imaging of materials, Oxford (2000)
Wehrli, Fast-Scan Magnetic Resonance: Principles and Applications, Raven
Stapf, Song-I Han, NMR Imaging in Chemical Engineering, Wiley-VCH (2006)