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

• المؤلفون الرئيسيون: Nawee Kungwan, Felix Plasser, Adélia J.A. Aquino, Mario Barbatti, Peter Wolschann, Hans Lischka
• التنسيق: دورية
• منشور في: 2018
• الموضوعات: Chemistry; Physics and Astronomy
• الوصول للمادة أونلاين: https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=84862287531&origin=inward; http://cmuir.cmu.ac.th/jspui/handle/6653943832/51483

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...