SciELO - Scientific Electronic Library Online

 
vol.61 número3Preparation of Modified nano-SiO2 by Bismuth and Iron as a novel Remover of Methylene Blue from Water SolutionProgress on the Computational Development of Epigenetic Modulators of DNA Methyltransferases 3A and 3B índice de autoresíndice de materiabúsqueda de artículos
Home Pagelista alfabética de revistas  

Servicios Personalizados

Revista

Articulo

Indicadores

Links relacionados

  • No hay artículos similaresSimilares en SciELO

Compartir


Journal of the Mexican Chemical Society

versión impresa ISSN 1870-249X

Resumen

JANJUA, Muhammad Ramzan Saeed Ashraf. Non-linear Optical Response of Phenoxazine-based Dyes: Molecular Engineering of Thiadiazole Derivatives as π-spacers. J. Mex. Chem. Soc [online]. 2017, vol.61, n.3, pp.260-265. ISSN 1870-249X.

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 2-5 have shown red-shifted absorption spectra and low band gaps.

Palabras clave : Organic dyes; Polarizability; Hyperpolarizability; Phenoxazine; DFT.

        · resumen en Español     · texto en Inglés     · Inglés ( pdf )