Theoretical Investigation of Non-Linear Optical (NLO) Properties and UV-Visible Spectra of N-(3, 5-dichlorobenzylidene)aniline and N-(3, 5- dichlorobenzylidene)4-nitroaniline

Authors

  • Md Saiful Islam Department of Chemistry, Dhaka University, Dhaka-1000, Bangladesh
  • Nusrat Mousume Department of Chemistry, Dhaka University, Dhaka-1000, Bangladesh
  • M Mufazzal Hossain Department of Chemistry, Dhaka University, Dhaka-1000, Bangladesh
  • Mohammed A Aziz Department of Theoretical and Computational Chemistry, Dhaka University, Dhaka-1000, Bangladesh
  • M Saiful Islam Department of Theoretical and Computational Chemistry, Dhaka University, Dhaka-1000, Bangladesh

DOI:

https://doi.org/10.3329/dujs.v66i2.54559

Keywords:

Non-linar optical (NLO) properties, Schiff base, UV-visible spectra, HF.

Abstract

The non-linear optical properties of two Schiff bases, N-(3,5-dichlorobenzylidene)aniline (A) and N-(3,5- dichlorobenzylidene)4-nitroaniline (B) have been studied by ab initio Hartree-Fock method using 6-311G (d,p) basis set. In this study, we report the dipole moment (μ), polarizability ( ) and hyperpolarizability (ß) of both compounds. The hyperpolarizability (ß) value of B is much greater than that of the compound A as it is expected because of the strong intramolecular charge-transfer interaction. The geometrical parameters of the optimized structure of both A and B are reported here and compared with the available experimental data of the relevant compounds. We also calculated the λmax values of compounds A and B. The UV-visible spectra show that both compounds are transparent in the visible region (> 400 nm), implying non-zero microscopic hyperpolarizability. All calculations have been performed using GAUSSIAN09 programme.

Dhaka Univ. J. Sci. 66(2): 139-143, 2018 (July)

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Published

2018-07-26

How to Cite

Islam, M. S., Mousume, N., Hossain, M. M., Aziz, M. A., & Islam, M. S. (2018). Theoretical Investigation of Non-Linear Optical (NLO) Properties and UV-Visible Spectra of N-(3, 5-dichlorobenzylidene)aniline and N-(3, 5- dichlorobenzylidene)4-nitroaniline. Dhaka University Journal of Science, 66(2), 139–143. https://doi.org/10.3329/dujs.v66i2.54559

Issue

Vol. 66 No. 2 (2018)

Section

Articles