Quantum Chemical Calculations on Molecular Structure and Non-Linear Optical Properties of Some Schiff Bases

Mohamed Hagar; Saied M. Soliman; Raghdaa A. Massoud

doi:10.14233/ajchem.2015.18912

Issue

Vol. 27 No. 10 (2015): Vol 27 Issue 10

Issue Published : June 22, 2015

This work is licensed under a Creative Commons Attribution 4.0 International License.

Quantum Chemical Calculations on Molecular Structure and Non-Linear Optical Properties of Some Schiff Bases

https://doi.org/10.14233/ajchem.2015.18912

Mohamed Hagar

Department of Chemistry, Faculty of Science, Taibah University, Yanbu Branch, Yanbu, Saudi Arabia

Saied M. Soliman

Department of Chemistry, Rabigh College of Science and Art, King Abdulaziz University, P.O. Box 344, Rabigh 21911, 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

Corresponding Author(s) : Mohamed Hagar

mohamedhaggar@gmail.com

Asian Journal of Chemistry, Vol. 27 No. 10 (2015): Vol 27 Issue 10
Article Published : June 22, 2015

Abstract

The molecular structure of four Schiff bases derived from salicylaldehyde and methylanilines were calculated using the DFT/B3LYP method and 6-311G(d,p) basis set. All these structures are non-planar and have no center of symmetry. The electronic and spectroscopic properties were used to predict the non-linear optical properties of the studied systems. The time dependent density functional theory (TD-DFT) calculations showed intense absorption bands at 337.6, 337.8, 339.6 and 340.7 nm for compounds 1-4 respectively. These bands are mainly due to H®L (about 82 %) excitation. It is found that N-salicylidene-4-methylaniline (4) has the highest polarizability (a₀), hyperpolarizability (b_tot) and lower energy gap (DE). As a result 4 is predicted to have the highest non-linear optical activity amongst the studied compounds.

Keywords

Schiff base DFT Non-linear optical Charge transfer

Hagar, M., M. Soliman, S., & A. Massoud, R. (2015). Quantum Chemical Calculations on Molecular Structure and Non-Linear Optical Properties of Some Schiff Bases. Asian Journal of Chemistry, 27(10), 3663–3666. https://doi.org/10.14233/ajchem.2015.18912

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References

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References

J. Zyss and D.S. Chemla, Nonlinear Optical Properties of Organic Molecules and Crystals, Academic Press, New York, Vol. 1, p. 23 (1987).

A.F. Garito, K.D. Singer and C.C. Teng, in ed.: D.J. Williams, Nonlinear Optical Properties of Organic and Polymeric Materials, American Chemical Society, Washington, ACS Symposium Series 233, vol. l (1983).

R.A. Hahn and D. Bloor, Organic Materials for Non-Linear Optics II, The Royal Society of Chemistry, Cambridge (1991).

J.L. Oudar and D.S. Chemla, Opt. Commun., 13, 164 (1975); doi:10.1016/0030-4018(75)90033-4.

H.E. Katz, C.W. Dirk, K.D. Singer and J.E. Sohn, Proc. SPIE, 824, 86 (1983).

P. Gnanasekaran and J. Madhavan, Asian J. Chem., 22, 109 (2010).

V.M. Geskin, C. Lambert and J.L. Bredas, J. Am. Chem. Soc., 125, 15651 (2003); doi:10.1021/ja035862p.

M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J. B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez and J.A. Pople, Gaussian03, Revision C.01, Gaussian, Inc., Wallingford, CT (2004).

GaussView, Version 4.1, R. Dennington II, T. Keith, J. Millam, Semichem Inc., Shawnee Mission, KS (2007).

G.A. Zhurko and D.A. Zhurko, Chemcraft: Lite Version Build 08 (Freeware) (2005).

K. Fukui, T. Yonezawa and H.J. Shingu, J. Chem. Phys., 20, 722 (1952); doi:10.1063/1.1700523.

L. Padmaja, C. Ravikumar, D. Sajan, I. Hubert Joe, V.S. Jayakumar, G.R. Pettit and O. Faurskov Nielsen, J. Raman Spectrosc., 40, 419 (2009); doi:10.1002/jrs.2145.

C. Ravikumar, I.H. Joe and V.S. Jayakumar, Chem. Phys. Lett., 460, 552 (2008); doi:10.1016/j.cplett.2008.06.047.

Issue

Vol. 27 No. 10 (2015): Vol 27 Issue 10

Quantum Chemical Calculations on Molecular Structure and Non-Linear Optical Properties of Some Schiff Bases

Corresponding Author(s) : Mohamed Hagar

Abstract

Keywords

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