Solvent Effects on the Energy Barrier of Excited State Proton Transfer in 3-Hydroxyflavone

Solvent Effects on the Energy Barrier of Excited State Proton Transfer in 3-Hydroxyflavone

Year:    2017

Communications in Computational Chemistry, Vol. 5 (2017), Iss. 3 : pp. 63–67

Abstract

The energy barrier of excited state proton transfer (ESPT) process in 3-hydroxyflavone (3HF) was studied considering the solvent effects. It was found that the ESPT energy barrier increased with the increase of solvent polarity. But the ESPT energy barrier of 3HF in methanol is lower than in vacuum, n-hexane and acetonitrile. It was found that methanol molecule lowers the ESPT energy barrier by forming a seven-membered-ring 3HF-methanol complex.

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Journal Article Details

Publisher Name:    Global Science Press

Language:    English

DOI:    https://doi.org/10.4208/cicc.2017.v5.n3.1

Communications in Computational Chemistry, Vol. 5 (2017), Iss. 3 : pp. 63–67

Published online:    2017-01

AMS Subject Headings:    Global Science Press

Copyright:    COPYRIGHT: © Global Science Press

Pages:    5

Keywords:    excited state proton transfer hydrogen bond solvent effect duel emission.