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.