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International Journal of Corrosion
Volume 2017 (2017), Article ID 8915967, 10 pages
https://doi.org/10.1155/2017/8915967
Research Article

Semiempirical Theoretical Studies of 1,3-Benzodioxole Derivatives as Corrosion Inhibitors

Egyptian Petroleum Research Institute, Nasr City, Cairo 11727, Egypt

Correspondence should be addressed to Omnia A. A. El-Shamy; moc.oohay@ymahsleainmo

Received 31 December 2016; Revised 28 February 2017; Accepted 7 March 2017; Published 20 March 2017

Academic Editor: Flavio Deflorian

Copyright © 2017 Omnia A. A. El-Shamy. 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 efficiency of 1,3-benzodioxole derivatives as corrosion inhibitors is theoretically studied using quantum chemical calculation and Quantitative Structure Activity Relationship (QSAR). Different semiempirical methods (AM1, PM3, MNDO, MINDO/3, and INDO) are applied in order to determine the relationship between molecular structure and their corrosion protection efficiencies. Different quantum parameters are obtained as the energy of highest occupied molecular orbital , the energy of the lowest unoccupied molecular orbital , energy gap , dipole moment μ, and Mulliken charge on the atom. QSAR approach is applied to elucidate some important parameters as the hydrophobicity (Log P), surface area (S.A), polarization , and hydration energy ().