CH 838

Introduction to Materials Chemistry, Materials specific characterisation techniques: XPS, EELS/EDX, Light and Electron Microscopy, Optical spectroscopies, WAXD, PXRD, Small Angle PXRD, AFM, etc.

Semiconductor (Electronic Materials) Chemistry, Semiconductor Devices, Thermoelectrics, Superconductors, Topological Insulators, Emerging Materials, Carbon Based Materials, Optical/Opto-electronic Materials, Light Emitting Diodes. Energy Materials, Batteries, Photovoltaics, High specific surface area materials, Materials for Carbon capture and sequestration, Amorphous Materials, Smart & Responsive Materials, Bio-inspired materials, Soft Materials, Soft Hybrid Materials and their usage in robotics, Semi-crystalline polymeric materials, 3D printing of materials from polymers to metals.

Applications of inorganic polymers such as polyphosphazenes, polysiloxanes, and Polysilanes.

1. B. D. Fahlman, Ed, Materials Chemistry, Elsevier, 2018.

2. J. I. Gersten and F. W. Smith, The Physics and Chemistry of Materials, Wiley, 2001.

3. K. J. Klabunde, Ed, Nanoscale Materials in Chemistry, John Wiley & Sons, 2001.

4. M. Shahinpoor and H.-J. Schneider, Eds, Intelligent Materials, Royal Society of Chemistry, 2008.

5. I. W. Hamley, Introduction to Soft Matter: Synthetic and Biological Self-Assembling Materials, Wiley, 2007.

6. H. Koshima, Ed, Mechanically Responsive Materials for Soft Robotics, Wiley, 2019.

7. J. E. Mark, H. R. Allcock and R. West, Inorganic polymers, Prentice Hall, Englewood Cliffs, NJ 1992.

8. V. Chandrasekhar, Inorganic and Organometallic Polymers, Springer, Berlin, 2005.

A brief review of basic quantum mechanics, H-atom orbitals, Slater determinant, BO approximation, and molecules, property calculation (No derivation).

Introduction to HPC systems, basics of shell commands, job submission environment and drawing of molecules using a visual software (should include a visit to an HPC system explaining the different components).

Hartree-Fock equation (without derivation) and SCF procedure, Basis sets, static vs dynamic correlation effect, description of CI, MP2 and CC without the mathematical derivation.

Running electronic structure calculations, counting basis sets, plotting, and interpreting molecular orbitals. Density functional theory, Kohn-Sham equations, and energy functionals (without derivation), practical usage and discussion of different functionals.

Use of density fitting approximation, the effect of DFT grid, memory vs CPU balance. Converging difficult SCF cases.

Relative accuracy and computation cost of DFT and wave-function based methods.

Optimization of geometry and frequency calculation. Potential energy surfaces. Transition state search. Tips and tricks of the calculations.

Simulation of excited states, correlation with the experimental UV spectra, and inclusion of solvation correction.

Chemical reactivity, reactivity descriptors, and explaining organic reactions with the frontier molecular orbital concept. computations on reactive intermediates.

Qualitative understanding of the electronic structure calculations and comparison with experiments. Comparison of different methods for several applications highlighting accuracy vs cost and qualitative vs. quantitative accuracy.

Calculation of open-shell systems, high and low spin states, plotting spin orbitals and difference density maps, complete active space (CAS) based multi-reference methods, and choice of CAS.

Computation of spectroscopic properties like XPS, NMR, EPR, g-tensors and hyperfine splitting, Mossbauer Isomer and quadrupolar splitting.

Energy decomposition analysis and the effect of dispersion on the chemical reaction.

Forcefield basics, molecular dynamics, QM/MM methods, and simulation of biological molecules.

1. https://barrett-group.mcgill.ca/tutorials/Gaussian%20tutorial.pdf

2. A. Szabo and N. L. Ostlund, Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory, Dover Publications Inc, 1996.

3. J. Pople, L. Radom, P. V. Schleyer, and W. J. Hehre, Ab Initio Molecular Orbital Theory, Wiley-Interscience, 1986.

4. James B. Foresman and AElaan Frisch, Exploring Chemistry with Electronic Structure Methods; A guide to using Gaussian, 2nd Edition, Gaussian, 1996.

5. E. Lewars, Computational Chemistry. 2nd Edition, Springer, 2011.

6. C. J. Cramer, Essentials of Computational Chemistry, 2nd Edition, Wiley, 2004.

7. F. Jensen, Introduction to Computational Chemistry, 3rd Edition, Wiley, 2017.

8. I. N. Levine, Quantum Chemistry, 7th Edition, Pearson, 2014.

Infinite series, power series; Linear Algebra; Ordinary differential equation; Partial differential equations; Multiple integral; Vector analysis; Fourier series and transforms; Calculus of variations; Series solutions of differential equations, Legendre, Bessel, Hermite and Lauguerre functions; Probability and Statistics.

1. M. L. Boas, Mathematical Methods in the Physical Sciences, Willey, 2005.

2. Arken, Weber and Harris, Mathematical Methods for Physicists, Academic press, Elsevier, 2012.

Background of co-ordination chemistry. Bond, structure and chemical reactivity of metal complexes, physical properties of metal complexes, synthesis, structure and function of 3D coordination architectures, Synthesis and structure of coordination polymers.

Supramolecular design, host-guest chemistry, molecular self-assembly, supramolecular applications in biomedical sciences, catalysis, nanoscale devices. Magneto-chemistry of coordination compounds, origin and classes of magnetism, spin and orbital contribution to magnetic moments, measurement of magnetic susceptibility using common experimental protocols, temperature dependency of magnetic susceptibility, single-ion magnetic properties. Superexchange interactions, Single Molecule Magnets and its related phenomena in molecular clusters.

J. W. Steed and J. L. Atwood, Supramolecular Chemistry, 2nd edition, Wiley VCH Inc, 2009.

2. P. J. Cragg, Supramolecular Chemistry: From Fiological Inspiration to Biomedical Applications, Springer Science, 2010.

3. O. Kahn, Molecular Magnetism, Wiley-VCH Inc, 1993.

4. D. Gatteschi, R. Sessoli and J. Villain, Molecular Nano Magnets, Oxford University Press, 2006.

5. R. S. Drago, Physical Methods for Chemists, Saunders, 1992.

Principles of Bioinorganic chemistry, selective metalloenzymes, their structure and functions, biomimetic approaches. Electron transfer, long distance electron transfer, Heme Fe-O2 activation, Cyt-c-oxidase, non-heme iron-O2 activation, Cu-oxidases and models, Structure-function relationship of proteins, tuning electron transfer rates with outer coordination sphere interactions, elucidation of mechanism via optical, EPR, XAS, CD, and vibrational spectroscopy.

Photochemistry of natural photosystem (I & II). The chemical evolution of photosystems (PS) and their underlying symmetry. The detailed mechanism of photochemistry in PS-I and PS-II, photo-antenna and energy transduction. Applications of transient optical spectroscopy, EPR, ENDOR, resonance Raman, SERS spectroscopy and electrochemistry to probe their activity.

1. E.I. Solomon and A. B. P. Lever, Inorganic Electronic Structure and Spectroscopy, Volume I, Wiley, 2006.

2. E. I. Stiefel, J. S. Valentine, I. Bertini, H. B. Gray, Biological Inorganic Chemistry. Structure and Reactivity, University Science Books, 2007.

3. S. J. Lippard and J. M. Berg, Principles Of Bioinorganic Chemistry, University Science Books, Mill Valley, California, 1994.

4. R. E. Blankenship, Molecular Mechanisms of Photosynthesis, Wiley, 2002.

CH 827

Molecular structure, point groups and character tables. Angular overlap and molecular orbital theories. Infrared, electronic, electron spin resonance and nuclear magnetic resonance spectra of metal complexes. Stability of inorganic complexes of macrocyclic ligands. Kinetics and mechanism of reactions of metal complexes. Conformational and configurational isomerism, spin equilibria.

1. D. J. Willock, Molecular Symmetry, Wiley, 2009.

2. F. A. Cotton, Chemical Applications of Group Theory, Wiley, 2008.

3. R. G. Wilkins, Kinetics and Mechanism of Reactions of Transition Metal Complexes, Wiley, 1991.

4. D.C. Harris and M. D. Bertulocci, Symmetry and Spectroscopy: An Introduction to Vibrational and Electronic Spectroscopy, Dover Publications, 1989.

5. R. L. Carter, Molecular Symmetry and Group Theory, Wiley, 1997.

6. R. G. Wilkins, Kinetics and Mechanism of Reactions of Transition Metal Complexes, 2nd Edition, Wiley, 2017.

Synthetic strategies and tactics, synthetic equivalents, normal and umpolung reactivity, methods of umpolung generation. Selective introduction and manipulation of functional groups, protecting groups, protecting group free approaches, latent functionality, retrosynthetic analysis. Formation of C-C and C-X (X = O, N, S etc) bonds via enolates, enamines, radicals, carbenoids, metal mediated coupling reactions, C-H activation/functionalization. Formation of C=C bonds via various olefination methods and metal mediated coupling reactions. Formation of carbon-carbon triple bonds. Thermal and photochemical reactions, cyclizations, cycloadditions and rearrangements, ene reaction. Selective oxidation and reduction methods. Multi-component and tandem reactions. Principles of regio- and stereocontrol and their applications in synthesis. Asymmetric synthesis via chiron, auxiliary and catalytic methods. Total synthesis of selected natural products and designed molecules.

1. S. Warren and P. Wyatt, Organic Synthesis: The Disconnection Approach, Wiley, 2008.

2. L. A. Paquette, D. Crich, P. L. Fuchs and G. A. Molander, Encyclopedia of Reagents for Organic Synthesis, 14 Volume Set, 2nd Edition, Wiley, 2009.

3. P. Knochel and G. A. Molander, Comprehensive Organic Synthesis, 2nd Edition, Elsevier, 2014.

4. W. Caruthers and I. Coldham, Modern Methods of Organic Synthesis, 4th Edition, Cambridge University Press, 2012.

5. F. A. Carey and R. J. Sundberg, Advanced Organic Chemistry, Part B: Reactions and Synthesis, 5th Edition, Springer, 2008.

6. P. Wyatt and S. Warren, Organic Synthesis: Strategy and Control, Wiley, 2006.

7. S. Hanessian, S. Giroux and B. L. Merner, Design and Strategy in Organic Synthesis, Wiley-VCH, 2013.

8. T. Hudlicky and J. W. Reed, The Way of Synthesis, Wiley-VCH, 2007.

9. K. C. Nicolaou and E. J. Sorensen, Classics in Total Synthesis: Targets, Strategies, Methods, Wiley-VCH, 1996.

Structure and bonding. Orbital symmetry and orbital mixing rules. Steric and electronic effects. Structure and properties of charged and neutral reactive intermediates. Structure and energetics. Inter- and intramolecular non-covalent interactions. Reactivity, kinetics and mechanisms, energy surfaces and transition states: Hammond Postulate, Curtin-Hammett principle. Linear free energy relationship: Hammett and Taft equations. Isotope effects. Acids and bases. Aromaticity. General principles of organo, metal (including photoredox) and enzyme catalysis. Study of organic reaction mechanisms: electrophilic, nucleophilic, radical and pericyclic reactions.

Structure and stereochemistry. Chirality. Symmetry elements and point groups. Relative and absolute configuration. Chiral molecules without chiral centers. Conformation of open chain and cyclic compounds, atropisomerism. Properties and separation of stereoisomers. Topicity of ligands and faces. Stereochemistry of ring systems: fused, bridged and caged. Different types of strain, modes of ring formation, Baldwin rule. Stereoselective and stereospecific synthesis. Stereochemistry and mechanism of reactions.

1. E. V. Anslyn and D. A. Dougherty, Modern Physical Organic Chemistry, University Science, 2005.

2. F. A. Carey and R. J. Sundberg, Advanced Organic Chemistry, Part A: Structure and Mechanisms, Springer, 2006.

3. E. L. Eliel, S. H. Wilen, L. N. Mander, Stereochemistry of Organic Compounds, John Wiley and Sons, Singapore, 2003.

4. C. Wolf, Dynamic Stereochemistry of Chiral Compounds: Principles and Applications, Royal Society of Chemistry, Cambridge, UK, 2008.

5. D. Nasipuri, Stereochemistry of Organic Compounds: Principles and Applications, 2nd Ed, New Age International, New Delhi, 2007.

6. P. Vogel and K.N. Houk, Organic Chemistry-Theory, Reactivity and Mechanism in Modern Synthesis, Wiley-VCH, 2019.

CH 801

Symmetry in nature. Structural regularity in Chemistry, Elements of group theory. Group theory and quantum mechanics. Symmetry principles in structural and bonding theories of molecules. Molecular geometry; Jahn-Teller and Renner effects; dipole moments. Conservation of orbital symmetry in pericyclic reactions. Symmetry in the interaction of radiation with matter. Transition probability and selection rules; normal modes of vibration; symmetry in electronic spectra; symmetry rules governing the relation of polarisability, accidental degeneracy and hidden symmetry; superselection rules. Symmetry in nanoscience.

1. G. Davidson, Introductory Group Theory, Elsevier, l971.

2. J. M. Holias, Symmetry in Molecules, Chapman and Hall, l972.

3. F. A. Cotton, Chemical Applications of Group Theory, Wiley and Sons, 2003.

4. D. Bishop, Group Theory and Chemistry, Oxford University Press, l974.

5. M. Tinkham, Group Theory and Quantum Mechanics, Dover Books, 2003.

6. L. Chuntonov and G. Haran, J. Phys. Chem. C 2011, 115, 19488–19495.

7. L. Chuntonov and G. Haran, Nano Lett. 2011, 11, 2440–2445.

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