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

• Main Authors: Kerdpol,K., Daengngern,R., Kungwan,N.
• Format: Article
• Published: Taylor and Francis Ltd. 2015
• Subjects: Chemistry (all); Chemical Engineering (all); Materials Science (all); Modeling and Simulation; Information Systems; Condensed Matter Physics
• Online Access: http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=84908582466&origin=inward; http://cmuir.cmu.ac.th/handle/6653943832/38793
• Institution: Chiang Mai University

© 2014 Taylor & 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 p...