Excited-state proton-transfer reactions of 7-azaindole with water, ammonia and mixed water-ammonia: Microsolvated dynamics simulation

• Main Authors: Khanittha Kerdpol, Rathawat Daengngern, Nawee Kungwan
• Format: Journal
• Published: 2018
• Subjects: Chemical Engineering; Chemistry; Computer Science; Materials Science; Mathematics; Physics and Astronomy
• Online Access: https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=84954028112&origin=inward; http://cmuir.cmu.ac.th/jspui/handle/6653943832/54244
• Institution: Chiang Mai University

© 2014 Taylor and Francis. Dynamics simulations of excited-state multiple proton transfer (ESMPT) reactions in 7-azaindole (7AI) with ammonia, mixed water-ammonia, and water molecules were investigated by quantum dynamics simulations in the first-excited state using RI-ADC(2)/SVP-SV(P) in the gas ph...