Non-linear Optical Response of Phenoxazine-based Dyes: Molecular Engineering of Thiadiazole Derivatives as π-spacers

Muhammad Ramzan Saeed Ashraf Janjua


In this article, various dyes have been quantum chemically designed which are based on A-π-D-π-A structural configuration. The main objective of this work is to study the effect of electron deficient thiadiazole derivatives as the π-spacers. The role of these π-spacers in phenoxazine-based dyes have been studied through electronic, non-linear optical (NLO) and absorption properties. The electronic structures, absorption spectra and NLO response were calculated by employing quantum chemical methods. The results reveal that the polarizability (α) and hyperpolarizability (β) remarkably increase from dye 1 to dye 5. As compared to model of dye 1, dyes 2-5have shown red-shifted absorption spectra and low band gaps.


Organic dyes; Polarizability; Hyperpolarizability; Phenoxazine; DFT



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Journal of the Mexican Chemical Society (J. Mex. Chem. Soc.) Vol 62, No 2 (2018). Quarterly publication (April-June). Edited and distributed by Sociedad Química de México, A.C. Barranca del Muerto 26, Col. Crédito Constructor, Del. Benito Juárez, C.P. 03940, Mexico City. Phone: +5255 56626837; +5255 56626823 Contact: Editor-in-Chief: Ignacio González-Martínez. Indexed Journal. Certificate of reserved rights granted by the Instituto Nacional del Derecho de Autor (INDAUTOR): 04-2005-052710530600-102. Certificate of lawful title and content: Under procedure. ISSN-e granted by the Instituto Nacional del Derecho de Autor (INDAUTOR): 2594-0317. ISSN granted by the Instituto Nacional del Derecho de Autor (INDAUTOR): 1870-249X. Postal registration of printed matter deposited by editors or agents granted by SEPOMEX: IM09-0312 Copyright © Sociedad Química de México, A.C. Total or partial reproduction is prohibited without written permission of the right holder. The Figures/schemes quality and the general contents of this publication are full responsibility of the authors. Updated June 6th, 2018 by Adriana Vázquez (editorial assistant, e-mail:, J. Mex. Chem. Soc., Sociedad Química de México, A.C.