The effect of hydrogen bonding on the excited-state proton transfer in 2-(2′-hydroxyphenyl)benzothiazole: A TDDFT molecular dynamics study
The dynamics of the excited-state proton transfer (ESPT) in a cluster of 2-(2′-hydroxyphenyl)benzothiazole (HBT) and hydrogen-bonded water molecules was investigated by means of quantum chemical simulations. Two different enol ground-state structures of HBT interacting with the water cluster were ch...
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| Main Authors: | , , , , , |
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| 格式: | 雜誌 |
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2018
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| 在線閱讀: | https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=84862287531&origin=inward http://cmuir.cmu.ac.th/jspui/handle/6653943832/51483 |
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