DFT Studies on Factors Affecting Non-Linear Optical Properties of N-Salicylidene-Chloroaniline Schiff Bases

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

doi:10.14233/ajchem.2015.18961

Issue

Vol. 27 No. 9 (2015): Vol 27 Issue 9

Issue Published : May 26, 2015

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

DFT Studies on Factors Affecting Non-Linear Optical Properties of N-Salicylidene-Chloroaniline Schiff Bases

https://doi.org/10.14233/ajchem.2015.18961

Saied M. Soliman

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 Hagar

Department of Chemistry, Faculty of Science, Alexandria University, P.O. Box 426, Ibrahimia, 21525 Alexandria, Egypt; Department of Chemistry, Faculty of Science, Taibah University, Yanbu Branch, Yanbu, Saudi Arabia

Corresponding Author(s) : Saied M. Soliman

saied1soliman@yahoo.com

Asian Journal of Chemistry, Vol. 27 No. 9 (2015): Vol 27 Issue 9
Article Published : May 26, 2015

Abstract

The different molecular structure, electronic and spectroscopic aspects affect the non-linear optical properties of N-salicylidene-chloroaniline Schiff bases (1-3) were calculated using DFT/B3LYP method and 6-31G(d,p) basis set. The TD-DFT method has been used to calculate the electronic spectra of these Schiff bases. The longest wavelength p-p* transition band was calculated at 344.0 nm (f = 0.3944) for compound 3. It was found that N-salicylidene-4-chloroaniline (3) has the highest polarizability (a₀ = 178.700 a.u.), hyperpolarizability (b_tot = 820.299 a.u.) and lower energy gap (DE = 4.046 eV). As a result compound 3 is predicted to have the highest non-linear optical activity between the studied compounds. The correlation equation that relate these electronic parameters with their SHG values were predicted.

Keywords

Optical nonlinearity SHG DFT Schiff base

M. Soliman, S., A. Massoud, R., & Hagar, M. (2015). DFT Studies on Factors Affecting Non-Linear Optical Properties of N-Salicylidene-Chloroaniline Schiff Bases. Asian Journal of Chemistry, 27(9), 3481–3483. https://doi.org/10.14233/ajchem.2015.18961

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References

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References

R.H. Lozier, R.A. Bogomolni and W. Stoeckenius, J. Biophys., 15, 955 (1975); doi:10.1016/S0006-3495(75)85875-9.

A.D. Garnovskii, A.L. Nivorozhkin and V.I. Minkin, Coord. Chem. Rev., 126, 1 (1993); doi:10.1016/0010-8545(93)85032-Y.

E.M. Hodnett and W.J. Dunn, J. Med. Chem., 13, 768 (1970); doi:10.1021/jm00298a054.

A.P. Alivisatos, P.F. Barbara, A.W. Castleman, J. Chang, D.A. Dixon, M.L. Klein, G.L. McLendon, J.S. Miller, M.A. Ratner, P.J. Rossky, S.I. Stupp and M.E. Thompson, Adv. Mater., 10, 1297 (1998); doi:10.1002/(SICI)1521-4095(199811)10:16<1297::AID-ADMA1297>3.0.CO;2-7.

L. Dalton, Adv. Polym. Sci., 158, 1 (2002); doi:10.1007/3-540-44608-7_1.

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

D. Sajan, H. Joe, V.S. Jayakumar and J. Zaleski, J. Mol. Struct., 785, 43 (2006); doi:10.1016/j.molstruc.2005.09.041.

S. Di Bella, I. Fragala, I. Ledoux, M.A. Diaz-Garcia, P.G. Lacroix and T.J. Marks, Chem. Mater., 6, 881 (1994); doi:10.1021/cm00043a003.

J. Zyss and D.S. Chemla, Nonlinear Optical Properties of Organic Molecules and Crystals, Academic Press, New York, vol. 1, pp. 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, vol. 233, l (1983).

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

M.J. Frisch, et al., Gaussian-03, Revision C.01, Gaussian, Inc., Wallingford, CT (2004).

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

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K. Bhat, K.J. Chang, M.D. Aggarwal, W.S. Wang, B.G. Penn and D.O. Frazier, Mater. Chem. Phys., 44, 261 (1996); doi:10.1016/0254-0584(96)80066-6.

Issue

Vol. 27 No. 9 (2015): Vol 27 Issue 9

DFT Studies on Factors Affecting Non-Linear Optical Properties of N-Salicylidene-Chloroaniline Schiff Bases

Corresponding Author(s) : Saied M. Soliman

Abstract

Keywords

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