Excited-state intramolecular proton transfer reactions of 2,5-bis(2′-benzoxazolyl)hydroquinone and its water cluster exhibiting single and double proton transfer: A TD-DFT dynamics simulation

• Main Authors: Rathawat Daengngern, Rusrina Salaeh, Tinnakorn Saelee, Khanittha Kerdpol, Nawee Kungwan
• Format: Journal
• Published: 2019
• Subjects: Chemistry; Materials Science; Physics and Astronomy
• Online Access: https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85065437963&origin=inward; http://cmuir.cmu.ac.th/jspui/handle/6653943832/65477
• Institution: Chiang Mai University

© 2019 Elsevier B.V. Detailed pictures of the excited-state intramolecular proton transfer (ESIPT)of 2,5-bis(2′-benzoxazolyl)hydroquinone (BHQ)and its water cluster have been investigated by dynamics simulations on the first lowest-excited energy using time-dependent density functional theory (TD-DF...