STRUCTURAL, ELECTRONIC AND VIBRATIONAL STUDY OF 4, 6-DICHLORO-5-METHYLPYRIMIDINE: A DFT APPROACH
DOI:
https://doi.org/10.3126/jist.v22i1.17740Keywords:
DMP, DFT, Vibrational spectra, MEP, IEF-PCM modelAbstract
Molecular structure, molecular electrostatic potential (MEP) and theoretical vibrational spectra of 4, 6-dichloro-5-methylpyrimidine (DMP) molecule have been presented in this paper. The vibrational spectra were calculated for monomer, dimer and unit cell DMP molecule using density function theory (DFT) and ab initio Hartree-Fock (HF) (for monomer) method employing 6-311++G (d, p) basis set using Gaussian 09 program. The frequencies obtained by DFT have smaller values than obtained from HF due to the inclusion of electron correlation in the previous one. Electronic absorption calculations are performed both in the gas and solvent phase using TD-DFT (including IEF-PCM model) to understand the stability, charge transfer and frontier molecular orbital energy gap. Large value of energy gap leads to the stability of molecule. Overlapping between calculated and the experimental structure show that the optimized geometry reproduced exactly similar structure as by the experiment.
Journal of Institute of Science and Technology
Volume 22, Issue 1, July 2017, Page: 51-60
Downloads
Downloads
Published
How to Cite
Issue
Section
License
The views and interpretations in this journal are those of the author(s). They are not attributable to the Institute of Science and Technology, T.U. and do not imply the expression of any opinion concerning the legal status of any country, territory, city, area of its authorities, or concerning the delimitation of its frontiers of boundaries.
The copyright of the articles is held by the Institute of Science and Technology, T.U.