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Solvent-induced changes on the polarity of the triplet excited state of 2-chlorothioxanthone: From time-resolved absorption and resonance Raman spectroscopies

Pandey, Rishikesh and Umapathy, Siva (2014) Solvent-induced changes on the polarity of the triplet excited state of 2-chlorothioxanthone: From time-resolved absorption and resonance Raman spectroscopies. In: CHEMICAL PHYSICS, 428 . pp. 175-180.

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Official URL: http://dx.doi.org/10.1016/j.chemphys.2013.10.010

Abstract

Solvent polarity has been known to influence the triplet state structure and reactivity. Here, we present our experimental and theoretical study on the effect of solvent on the lowest triplet excited state structure of 2-chlorothioxanthone (CTX). Time-resolved absorption (TA) spectroscopy has been employed to understand the triplet state electronic structure; whereas solvent-induced structural changes have been studied using time-resolved resonance Raman (TR3) spectroscopy. Both the DFT and TD-DFT calculations have been performed in the solution phase employing self-consistent reaction field implicit solvation model to support the experimental data. It has been observed that CO stretching frequencies of the excited triplet state are sensitive to the solvent polarity and increase with the increase in the solvent polarity. Both TA and TR3 studies reveal that specific solvent effect (H-bonding) is more pronounced in comparison to the nonspecific solvent effect. (C) 2013 Elsevier B.V. All rights reserved.

Item Type: Journal Article
Additional Information: Copyright for this article belongs to the ELSEVIER SCIENCE BV, NETHERLANDS
Keywords: Raman spectroscopy; Solvent effect; Triplet state; 2-Chlorothioxanthone
Department/Centre: Division of Chemical Sciences > Inorganic & Physical Chemistry
Depositing User: Id for Latest eprints
Date Deposited: 12 Feb 2014 11:14
Last Modified: 12 Feb 2014 11:14
URI: http://eprints.iisc.ac.in/id/eprint/48364

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