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International Journal of Corrosion
Volume 2013, Article ID 819643, 10 pages
http://dx.doi.org/10.1155/2013/819643
Research Article

Theoretical Study of Chloro-N-(4-methoxybenzylidene)aniline Derivatives as Corrosion Inhibitors for Zinc in Hydrochloric Acid

1Department of Chemistry, School of Sciences, Gujarat University, Ahmedabad 380009, Gujarat, India
2School of Chemical Sciences, Central University of Gujarat, Sector 30, Gandhinagar 382030, Gujarat, India

Received 28 July 2013; Accepted 9 November 2013

Academic Editor: Yanqing Lai

Copyright © 2013 S. Kumar 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

The density functional theory (DFT) was used to investigate the corrosion inhibition of three inhibitors on zinc. Quantum chemical parameters such as the energy of highest occupied molecular orbital ( ), the energy of lowest unoccupied molecular orbital ( ), energy gap , hardness , softness , electrophilicity index , the fraction of electrons transferred from inhibitor molecule to the metal surface, energy change when both processes occur, namely, charge transfer to the molecule and backdonation from the molecule ( ), natural charge , and Fukui functions have been calculated by using B3LYP/6-31+G(d) basis set. The relation between the inhibition efficiency and quantum chemical parameters has been discussed in order to elucidate the inhibition mechanism of the chloro-N-(4-methoxybenzylidene)aniline derivatives.