CY1001 Chemistry: Structure, Bonding & Reactivity

 

Module-I

Time-dependent and time-independent Schrödinger wave equation, normalized and orthogonal wave functions, particle between parallel walls, average values, Heisenberg uncertainty principle, electron in a cubic box, box model for the hydrogen atom, box functions for H2+, free electron molecular orbital model.

Interaction of radiation with matter, Absorption and emission of light, Einstein coefficients, factors governing line shapes of spectral lines, Beer-Lambert law, electronic transitions – spin multiplicity and parity selection rules for electric dipole transitions, flurorescence, Franck-Condon principle.

Energy Distributions in Molecular Assemblies: Statistical thermodynamics, Maxwell-Boltzmann distribution, Partition functions. Entropy; Thermodynamic functions and their relationships; Physical and chemical equilbria. Kinetics of chemical reactions: Theories of reaction rates; Potential energy surfaces; Chemical processes at surfaces and implications to catalysis.

 

Module-II

Transition metal chemistry: Bonding in transition metal complexes: coordination compounds, crystal field theory, octahedral, tetrahedral and square planar complexes, crystal field stabilization energies, Jahn-Teller theorem, spectral and magnetic properties.

Organometallics: 16 & 18 electron rules, bonding in metal cabonyls, Zeiss’ salt, oxidative addition, reductive elimination, migratory insertion and deinsertion reactions, examples of reaction types in catalysis cycles like homogeneous hydrogenation and hydroformylation reactions, Monsanto acetic acid synthesis.

Bio-inorganic: Trace elements in biology, heme and non-heme oxygen carriers, haemoglobin and myoglobin-cooperativity, Hill coefficient, oxy and deoxy haemoglobin, reversible binding of oxygen, Perutz model.

Solid state chemistry: X-ray an dneutron diffraction, Bragg equation, Miller indices, conduction in solids, Arhenius equation and conductivity expressions; magnetic ordering, soft and hard magnets, B-H loop, spinels and inverse spinels, ferrites, rare earth transition metal compounds, dielectric, ferroelectric and piezo electric materials; basics and examples.

Aromaticity: Electron delocalization, resonance and aromaticity; molecular oribital description of aromaticity and anti-aromaticity, annulenes; ring current, NMR as a tool, diamagnetic anisotropy Aromatic electrophilic and nucleophilic substitutions, benzyne; reaction mechanisms, reactivity and orientation.

Pericyclic reactions: Definition, classification, electrocyclic, cycloaddition, sigmatropic reactions, electrocyclic reactions, examples of ring closing and ring opening reactions opf butadiene and hexatriene only; cycloaddition reactions: Diels Alder reaction; Woodward Hoffmann rules, FMO approach stereochemical aspects and synthetic utility of the above reactions, sigmatropic rearrangement limited to Cope and Claisen rearrangements.

 

Text Books:

  1. Kuhn Hans, Försterling Horst-Dieter and Waldeck David H, Priniples of Physical Chemistry, 2nd Ed., Wiley(2009).
  2. Atkins P W and de Paula Julio, Physical Chemistry, Oxford University Press, 8th Ed., (Indian Student Edition) (2009).
  3. Silbey Robert J, Alberty Robert A, Bawendi Moungi G., Physical Chemistry, (4th Ed.), Wiley (2006).

 

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CY 3050 - Molecular Architecture and Evolution of Functions

 

Molecular self-assembly:

Definition, types of intermolecular interactions and their energetics. Synthesis, structure and properties of supramolecular systems - Metal guided self-assembly of nitrogen based ligand systems, molecular knot with double helical Cu(I) complexes - Thermodynamics and kinetic stability of supramolecular systems and their applications. Molecular switches and wires. Fullerness as hosts or guests and as superconducting intercalation compounds and their applications. Inorganic light emitting materials and devices - synthesis, properties and their applications. Inorganic based nano-materials and their potential applications inareas such as catalysis, photovoltaics and medicine.

Dendrimer:

Architecture; methods of synthesis; functionalization at theperiphery; applications. Organics for photonics and electronics: Concept of molecular wires: Methods for the synthesis of molecular wires i.e oligo (phenylene vinylene)s, oligo( phenylene ethynylene)s, oligo (eneyne)s, oligo(thiophene vinylene), oligo (thiphene ethynylene) etc. and their applications. Concept of molecular switches: Switching Electron- transfer Processes by photon inputs, redox inputs, and acid-base inputs.

Tunelling, transmission probability, illustration of working principle of scanning probe microscopy, quantum dots. LCAO-MO theory, Hueckel theory, formation of bands, electrical properties, frees electron and tight binding approximations, chemical potentials & semiconductors, nano-wires and nano-tubes. Hartree Fock (HF) or self - consistent-field(SCF) and DFT calculations: overview of methods, applications & examples for large molecules and clusters Inter- and intra molecular interactions, stability of large clusters, molecular mechanics and molecular dynamics simulations on clusters and large molecules

 

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CY 3060 - Structure and Energetics of Biomolecules

 

Structure of proteins - primary, secondary, tertiary, quaternary - in relation to function; Enzyme kinetics - Inhibition; Aloosterism; Mechanism of enzyme action - cooperativity; Potential in drug design.

Free energy and chemical potential; Entropy and molecular viewpoint of the energetics - analysis of energetics in metabolic cycles; The concept of electrical double layers - example from membranes. Molecular spectroscopic techniques: Electronic absorption and emission spectroscopy; Rotational and vibrational spectroscopy; Raman spectroscopy, Circular Dichroism.

 

Text and References:

  1. A.L. Lehninger, D.L. Nelson, M.M. Cox, Principles, Biochemistry, 1st Indian Edition, CBS Publishers, Delhi 1993.
  2. L. Stryer, Biochemistry 4th Edition, W.H. Freeman & Company, New York 1995.
  3. B. Alberts, D. Bray, J. Lewis, M. Rass, K. Roberts, J.D. Watson, Molecular Biology of the Cell, Garland Publishing Inc. New York, 1989.
  4. K. Wilson, J. Walker (Eds), Practical Biochemistry : Principles and Techniques 4th Edition, Cambridge Low Priced Edition, 1996.

 

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© 2011 - Department of Chemistry, IIT Madras