CY3050 : 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.


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