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

• المؤلفون الرئيسيون: Kungwan N., Plasser F., Aquino A.J.A., Barbatti M., Wolschann P., Lischka H.
• التنسيق: مقال
• اللغة: English
• منشور في: 2014
• الوصول للمادة أونلاين: http://www.scopus.com/inward/record.url?eid=2-s2.0-84862287531&partnerID=40&md5=3288838db262c06c0ca75a19d0860940; http://cmuir.cmu.ac.th/handle/6653943832/6764

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...