The effect of hydrogen bonding on the excited-state proton transfer in 2-(2′-hydroxyphenyl)benzothiazole: A TDDFT molecular dynamics study

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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Bibliographic Details
Main Authors: Nawee Kungwan, Felix Plasser, Adélia J.A. Aquino, Mario Barbatti, Peter Wolschann, Hans Lischka
Format: Journal
Published: 2018
Subjects:
Chemistry
Physics and Astronomy
Online Access: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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Institution: Chiang Mai University

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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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