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Advances in Physical Chemistry
Volume 2010 (2010), Article ID 787813, 5 pages
http://dx.doi.org/10.1155/2010/787813
Research Article

Comparison between Investigational IR and Crystallographic Data with Computational Chemistry Tools as Validation of the Methods

1Cheminformatics division, Malabar Christian College, Calicut 673001, India
2Department of Chemistry, University of Calicut, India

Received 30 June 2009; Revised 12 December 2009; Accepted 14 March 2010

Academic Editor: Kimihiko Hirao

Copyright © 2010 U. C. Abdul Jaleel 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

Computational tools, specifically molecular mechanical force field (MM+) and semiempirical ( ) and density functional methods (DFT) are applied to sets of schiff bases and their complexes. The results are compared with experimental data. It is also found that the simulated IR spectra are in consistence with the experimental data.