Non-linear optical behavior of benzothiazole based chromophores: Second harmonic generation

Shivani, S and Kaur, I and Chemmanghattu, K and Kaur, P and Singh, K (2020) Non-linear optical behavior of benzothiazole based chromophores: Second harmonic generation. In: Dyes and Pigments, 183 .

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Abstract

The linear as well as second-order non-linear optical behavior of benzothiazole based chromophores and their corresponding boron (III) chelated derivatives has been discerned. The participating high energy (HE) and low energy (LE) electronic transitions of these compounds and the corresponding orbitals have been characterized on the basis of time dependent density functional theory (TD-DFT) calculations. The experimental electronic spectral data as well as electrochemical data correlated well with the calculated band gaps and the natural bond orbital (NBO) values, respectively. The experimentally determined second-order polarizability, β, values show structure dependence and good correlation with the electronic absorption data. The boron (III) chelated chromophores exhibit higher values of βHRS compared to their non-chelated counterparts as expected from the �-electron density delocalization in the chromophores, although the trend in β values corrected for resonance enhancement changed. Significant thermal stability of these chromophores (up to 300 °C) is an additional attribute that purports these chromophores as promising candidates for electro-optics and related applications.

Item Type:	Journal Article
Publication:	Dyes and Pigments
Publisher:	Elsevier Ltd
Additional Information:	The copyright of this article belongs to Elsevier Ltd
Keywords:	Chelation; Chemical bonds; Density functional theory; Energy gap; Harmonic generation; Nonlinear optics; Thermodynamic stability, Electrochemical data; Electron density delocalization; Electronic absorption; Electronic spectral data; Electronic transition; Resonance enhancement; Second order polarizability; Time dependent density functional theory, Chromophores
Department/Centre:	Division of Chemical Sciences > Inorganic & Physical Chemistry
Date Deposited:	28 Aug 2020 10:55
Last Modified:	28 Aug 2020 10:55
URI:	http://eprints.iisc.ac.in/id/eprint/66403

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