The effect of protic solvents on the excited state proton transfer of 3-hydroxyflavone: A TD-DFT static and molecular dynamics study

• Main Authors: Rusrina Salaeh, Chanatkran Prommin, Warinthon Chansen, Khanittha Kerdpol, Rathawat Daengngern, Nawee Kungwan
• Format: Journal
• Published: 2018
• Subjects: Chemistry; Materials Science; Physics and Astronomy
• Online Access: https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85042007909&origin=inward; http://cmuir.cmu.ac.th/jspui/handle/6653943832/58463
• Institution: Chiang Mai University

© 2018 Elsevier B.V. The effect of intermolecular hydrogen bonding played by protic solvents (ammonia, methanol and water) on the excited state proton transfer (ESPT) reaction of 3-hydroxyflavone (3HF) was theoretically investigated using density functional theory (DFT) and time-dependent DFT (TD-DF...