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QSAR and DFT Studies on Non-Linear Optical Properties of Some Schiff Bases Derived from Salicylaldehyde and Nitroanilines

https://doi.org/10.14233/ajchem.2016.19326
Mohamed Hagar
Department of Chemistry, Faculty of Science, Taibah University, Yanbu Branch, Yanbu, Kingdom of Saudi Arabia; Department of Chemistry, Faculty of Science, Alexandria University, P.O. Box 426, Ibrahimia, 21525 Alexandria, Egypt
Saied M. Soliman
Department of Chemistry, Rabigh College of Science and Art, King Abdulaziz University, P.O. Box 344, Rabigh 21911, Kingdom of Saudi Arabia; Department of Chemistry, Faculty of Science, Alexandria University, P.O. Box 426, Ibrahimia, 21525 Alexandria, Egypt
Raghdaa A. Massoud
Department of Chemistry, Faculty of Science, Alexandria University, P.O. Box 426, Ibrahimia, 21525 Alexandria, Egypt
Mohamed M. Zaid
Department of Chemistry, Rabigh College of Science and Art, King Abdulaziz University, P.O. Box 344, Rabigh 21911, Kingdom of Saudi Arabia; Department of Environmental and Occupational Medicine, National Research Centre, Cairo 12311, Egypt

Corresponding Author(s) : Saied M. Soliman

saied1soliman@yahoo.com

Asian Journal of Chemistry, Vol. 28 No. 2 (2016): Vol 28 Issue 2

Abstract

QSAR on the non-linear optical properties of some Schiff bases derived from salicylaldehyde and nitroanilines have been performed. All the studied structures are noncentrosymmetric with C1 point group, hence are second harmonic generation (SHG) active. Quantum chemical parameters such as polarizability (a0), hyperpolarizability (btot) and the frontier molecular orbital energy gap (DE) were used in this study. The separate stepwise selection-based multiple linear regression (MLR) analyses were performed using these descriptors. The selected multiple linear regression equations, those having the highest correlation coefficient values (R2 > 0.9), showed the importance of the polarizability and energy gap quantum chemical parameters on the second harmonic generation values of the studied compounds. The hyperpolarizability showed almost insignificant improvement to the correlation coefficient (R2). It could be seen from the best multiple linear regression equation (R2 = 0.955) that there is enhancement in the second harmonic generation values with the decrease of a0. The opposite is true for the energy gap (DE).

Keywords

Second harmonic generation Quantum chemical descriptors Non-linear optical DFT Schiff base
Hagar, M., Soliman, S. M., Massoud, R. A., & Zaid, M. M. (2015). QSAR and DFT Studies on Non-Linear Optical Properties of Some Schiff Bases Derived from Salicylaldehyde and Nitroanilines. Asian Journal of Chemistry, 28(2), 351–354. https://doi.org/10.14233/ajchem.2016.19326
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