Table of Contents
Organic Chemistry International
Volume 2011, Article ID 254064, 7 pages
http://dx.doi.org/10.1155/2011/254064
Research Article

Electronic Structure and Physical-Chemistry Property Relationship for Oxazole Derivatives by Ab Initio and DFT Methods

Group of Computational and Pharmaceutical Chemistry, LMCE Laboratory, Department of Chemistry, Faculty of Sciences, University of Biskra, Biskra 07000, Algeria

Received 30 April 2011; Revised 18 June 2011; Accepted 20 June 2011

Academic Editor: Daniel Little

Copyright © 2011 Salah Belaidi and Malika Mellaoui. 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

The geometric, electronic structure, effect of the substitution, and structure physical-chemistry relationship for oxazoles derivatives have been studied by ab initio and DFT theory. In the present work, the calculated values, namely, net charges, bond lengths, dipole moments, electron affinities, heats of formation, and QSAR properties are reported and discussed in terms of the reactivity of oxazole derivatives.