Table of Contents
International Journal of Metals
Volume 2013, Article ID 964328, 5 pages
http://dx.doi.org/10.1155/2013/964328
Research Article

Nonlinear Optical Properties of Novel Mono-O-Hydroxy Bidentate Schiff Base: Quantum Chemical Calculations

1Department of Chemistry, Faculty of Sciences, University of the Sciences and Technology of Oran (U.S.T.O.MB), BP 1505 El-M’naouer, 31000 Oran, Algeria
2Centre Universitaire de Tamanrasset, 11000 Tamanrasset, Algeria

Received 5 September 2013; Accepted 17 October 2013

Academic Editor: Tao Zhang

Copyright © 2013 N. S. Labidi. 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 semiempirical AM1 SCF method is used to study the first static hyperpolarizabilities of some novel mono-O-Hydroxy bidentate Schiff base in which electron donating (D) and electron accepting (A) groups were introduced on either side of the Schiff base ring system. Geometries of all molecules were optimized at the semiempirical AM1. The first static hyperpolarizabilities of these molecules were calculated using Hyperchem package. To understand this phenomenon in the context of molecular orbital picture, we examined the molecular HOMO and molecular LUMO generated via Hyperchem. The study reveals that the mono-O-Hydroxy bidentate Schiff bases have large values and hence in general may have potential applications in the development of nonlinear optical materials.