Computational Chemistry

Paper Code: 
CHY- 426(B)
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

Learning outcomes (at course level)

Learning and teaching strategies

Assessment Strategies

Paper Code

Paper Title

CHY 426

Computational Chemistry

The students will be able to-

 

CO182-compare and explain various aspects related to molecular mechanics, semi emperical, ab initio and correlation methods.

CO183-explain the concept of basis set and apply it in computational calculations

CO184-apply appropriate computational method for model reaction

CO185-discuss the applications of DFT in inorganic, organic and physical chemistry

 Class lectures

 

Tutorials

 

Group discussions

 

Question preparation

Subjective type

Long answer

Short answer

Objective type

Multiple choice questions

One answer/two answer type questions

Assertion and reasoning

Assignments

 

Written Test

 

Semester End Exam

 

 
 
12.00
Unit I: 
Molecular Mechanics, Semi-Empirical Methods and Electron Correlation Methods
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 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 (eg-glycine cation), dipole moment, electrostatic potential (acetyl choride& 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: 
  1. Exploring Chemistry with Electronic Structure Methods;  J. B. Foresman and A. Frisch, Gaussian, Inc.
  2. Ab Initio Molecular Orbital Theory; W.J. Hehre, L. Radom, P.R. Schleyerand J. Pople; John Wiley.
  3. Computational Chemistry; A.C. Norrin; John Wiley& Sons.
  4. Introduction to Computational Chemistry;F.Jensen; John wiley &sons, 2001.
Academic Year: 
2019-2020
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