Table of Contents
Journal of Theoretical Chemistry
Volume 2014, Article ID 125841, 10 pages
http://dx.doi.org/10.1155/2014/125841
Research Article

Normal Modes, Molecular Orbitals and Thermochemical Analyses of 2,4 and 3,4 Dichloro Substituted Phenyl-N-(1,3-thiazol-2-yl)acetamides: DFT Study and FTIR Spectra

1Department of Physics, University of Lucknow, Lucknow, Uttar Pradesh 226007, India
2Department of Studies in Chemistry, Mangalore University, Mangalagangotri, Karnataka State 574199, India
3Department of Chemistry, P. A. College of Engineering, Mangalore, Karnataka State 574153, India

Received 12 September 2013; Accepted 2 December 2013; Published 29 January 2014

Academic Editor: G. Narahari Sastry

Copyright © 2014 Ambrish K. Srivastava et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Abstract

A detailed spectroscopic analysis of two dichloro substituted phenyl-N-(1,3-thiazol-2-yl)acetamides at 2,4 and 3,4 positions of the phenyl ring has been carried out by using B3LYP method with 6-31+G(d, p) basis set within density functional scheme. The scaled theoretical wave numbers are in perfect agreement with the experimental values and the vibrational modes are interpreted in terms of potential energy distribution (PED). The internal coordinates are optimized repeatedly to maximize the PED contributions. The molecular HOMO-LUMO surfaces, their respective energy gaps, and MESP surfaces have also been drawn to explain the chemical activity of both molecules. Various thermodynamic parameters are presented at the same level of theory.