These are the abstracts of the Project presentations made by Chemistry students from University of Kerala for their M. Sc. All these students completed their project work using the web-enabled services provided by Computational Chemistry Portal at IIITM-K under Prof. M. S. Gopinathan and Dr. T. K. Manoj Kumar of IIITM-K.

1. VIBRATIONAL FREQUENCY CALCULATIONS OF PYRONES

by Shibitha Thampy, Dept. of Chemistrym S. N. College, Kollam

Density functional(B3LYP) calculations using aug-cc-pvdz have been made to estimate the vibrational frequencies of 2-pyrone and 4-pyrone in gas phase. The results obtained were compared with the experimental values. Molecular calculations were performed with the GAMESS program. In gas phase model, the molecular behaviour is such that there is no interaction with other molecules. The expansion of the basis set aug-cc-pvdz is augmented correlation-consistent-polarizatio-valence double zeta.

2. DENSITY FUNCTIONAL THEORY CALCULATIONS ON DICHLORO BIS (THIOUREA) ZINC (II) COMPLEX

by Salinichitra L. R., M. G. College, Trivandrum

The work involved the optimization of the geometry of the complex [Zn(tu)₂ Cl₂]. The structural parameters viz., bond lengths and bond angles were computed and compared with the experimental values of the X-ray diffraction data. The bond lengths and bond angles obtained by computation in general agree with the experimental values. The estimation of atomic charges and calculation of the dipole moment of the molecule are also given. The IR frequencies and intensities of the complex are also predicted. Further explanatory studies are required to compare the predicted values with the experimental values.

3. STRUCTURE OF 2-PYRONE AND 4-PYRONE IN GAS PHASE

By Aneesha, S., S. N. Collge, Kollam

In the present study the molecular structure of 2-pyrone and 4-pyrones in the gas phase have been estimated using density functional calculations. In the gas phase it is assumed that the molecules exists without any interaction with neighboring molecules.

GAMESS(General Atomic and Molecular Electronic Structure System), a high level abinitio package was used. The geometries of the molecules in the gas phase were optimized with Lee, Yang and Parr’s correlational functional(B3LYP). The calculations were done using aug-cc-pVDZ basis sets. The bond lengths and bond angles of the optimized geometries of 2-pyrone and 4-pyrones were estimated. These results were then compared with experimental results reported earlier.

4. COMPUTATIONAL STUDY OF STRUCTURAL MODIFICATION OF PYRONES IN AQUEOUS PHASE

By Jyothilekshmi L. B.; S. N. College, Kollam

In the present study the molecular electronic structure of 2-pyrone and 4-pyrone in the aqueous phase have been estimated using density functional calculations. The calculations were carried using water as solvent. The quantum chemistry package used was GAMESS(General Atomic and Molecular Electronic Structure System), which is an abinitio and semi empirical program. The geometries of the molecules in the aqueous phase were optimized by using Becke’s three-parameter exchange with Lee, Yang and Parr’s correlational functional B3LYP. The basis set used for all calculations was aug-cc-pVDZ. The geometry optimization of the structures in the aqueous phase were performed by self-consistent reaction fiels-polarisation continuum method (SCRF-PCM).

5. ELECTRON AFFINTY AND NMR STUDIES OF PYRONES- A THEORETICAL STUDY

By Veena, S. B.; S. N. Collge, Kollam

Density functional(B3LYP) calculations using aug-cc-pvdz have been made to estimate the electron affinity of 4-pyrone and 2-pyrone and nuclear magnetic shielding tensors.. GAMESS program was used to perform molecular calculations. In gas phase model, the molecular behaviour is such that there is no interaction with other molecules.

The Powerpoint presentations taken for seminar are also attached:

Aneesha

Jyothilekshmi

Veena