COMPUTATIONAL CHEMISTRY

Paper Code: 
CHY 426
Credits: 
4
Contact Hours: 
60.00
Max. Marks: 
100.00
Objective: 

Course Objectives :

The course aims to give the knowledge of different methods, techniques and basic concept of computational chemistry so that the students will be able to use computational chemistry to solve inorganic chemistry, organic chemistry and physical chemistry.

Course Outcomes (COs):

Course Outcomes

Teaching Learning Strategies

Assessment Strategies

  
 

After the completion of this course, students will be able to-

CO187-compare and explain various aspects related to molecular mechanics, semi emperical, ab initio and correlation methods.

CO188- describe density functional theory and different functionals.

CO189-explain the concept of basis set and apply it in computational calculations

CO190-apply appropriate computational method for model reaction

CO191-discuss the applications of DFT in inorganic, organic and physical chemistry
  • Class lectures
  • Tutorials
  • Group discussions
  • Assertion and reasoning
  • Assignments
  • Written Test

 

 

 

  
 

 

12.00
Unit I: 
Molecular Mechanics, Semi-Empirical Methods and Electron Correlation Methods

Introduction, scope of computational chemistry, molecular mechanics / force field methods, the force field energy, advantages and limitations of molecular mechanics methods.

Electronic structure methods- the Schrödinger equation, molecular Hamiltonian, Born-Oppenheimer approximation, self-consistent field theory, Koopmans’ theorem, Hartee-Fock theory, restricted and unrestricted Hartree-Fock, the variation principle, SCF techniques, Rootham-Hall equation, semi-empirical methods: CNDO, MINDO, MNDO, AM1, MNDO-PM3, limits and advantages of semi-empirical methods.

Excited slater determinants, configuration interaction (CI), multi-configuration self-consistent Field (MCSCF), complete active space self-consistent field (CASSCF), many-body perturbation theory, Møller-Plesset perturbation theory, coupled cluster (CC) methods, density functional theory, local density methods, gradient corrected methods, hybrid methods.

12.00
Unit II: 
Basis Sets, Geometry Optimization and Frequency Calculations

slater and gaussian type orbitals, polarization and diffuse functions, split-valence sets, classification of basis sets, even- and well-tempered basis sets, pople style basis sets, Dunning-Huzinga basis sets, correlation consistent basis sets, extrapolation procedures, effective core potential basis sets.
Introduction to potential energy surface(PES), local minimum, global minimum, and saddle point, convergence criteria, transition structures, frequency calculations, zero-point corrections, thermo chemistry, intrinsic reaction coordinate (IRC) analysis, calculation of activation and reaction enthalpies, some illustrative examples-ethylene, 1,3-butadiene, 1-fluoropropane, vinyl alcohol,  isodesmic and isogyric reactions, natural bond orbital analysis.

 

16.00
Unit III: 
Some Applications of Computational Chemistry in Organic Chemistry

Relative stabilities of cyclopropane, oxirane, azirane and phosphirane; aromaticity indices: Julg concept, aromatic stabilization energies (ASE), nucleus independent chemical shift (NICS) values, magnetic susceptibility exaltation, 1H NMR chemical shift values of cyclopropenium cation, cyclopentadienyl anion, cyclobutadiene (antiaromatic) and benzene, electron affinity, electrophilicity and nucleophilicity indices, chemical potential.
Application of DFT to thermodynamic properties, geometrics, charges (e.g.- glycine cation), dipole moment, electrostatic potential (acetyl chloride & acetamide), gas phase acidities and pKa values, supramolecular chemistry (quinhydrone complex), dye chemistry.

 

12.00
Unit IV: 
Applications to DFT in Inorganic Chemistry

The calculation of NMR parameters in transition metal complexes, excitation energies of metal complexes with time-dependent DFT, application of Hybrid-DFT to Homogenous catalysis, DFT computation of relative spin – state and energetics of transition metal compounds.

8.00
Unit V: 
Applications of DFT in Physical Chemistry

Phase transformation in ZnS under Hydrostatic pressure, optical properties, structural properties, phase diagram.

Essential Readings: 
  • Introduction to Computational Chemistry,Third Edition, F. Jensen; John wiley &sons, 2016.
  • Principles and Applications of Density Functional Theory in Inorganic Chemistry I, N. Kaltsoyannis, E. McGrady, Springer,New York,2004

 

References: 

SUGGESTED READINGS:

  • Ab Initio Molecular Orbital Theory, First Edition, W.J. Hehre, L. Radom, P.V. Schleyer and J. Pople; Wiley Interscience, 1986.
  • Computational Chemistry, First Edition, A.C. Norris; John Wiley& Sons, 1981.
  • Exploring Chemistry with Electronic Structure Methods, Third Edition; J. B. Foresman and A. Frisch, Gaussian, 2015.

e-RESOURCES:

 

Academic Year: 
2022-2023
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