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: | Article |
| 語言: | English |
| 出版: |
2014
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| 在線閱讀: | http://www.scopus.com/inward/record.url?eid=2-s2.0-84862287531&partnerID=40&md5=3288838db262c06c0ca75a19d0860940 http://cmuir.cmu.ac.th/handle/6653943832/6764 |
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