Excited-state intermolecular proton transfer reactions of 7-azaindole(MeOH)<inf>n</inf>(n = 1-3) clusters in the gas phase: On-the-fly dynamics simulation

• Main Authors: Rathawat Daengngern, Nawee Kungwan, Peter Wolschann, Adélia J.A. Aquino, Hans Lischka, Mario Barbatti
• Format: Journal
• Published: 2018
• Subjects: Chemistry
• Online Access: https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=83455201781&origin=inward; http://cmuir.cmu.ac.th/jspui/handle/6653943832/49805
• Institution: Chiang Mai University

Ultrafast excited-state intermolecular proton transfer (PT) reactions in 7-azaindole(methanol)n(n = 1-3) [7AI(MeOH)n=1-3] complexes were performed using dynamics simulations. These complexes were first optimized at the RI-ADC(2)/SVP-SV(P) level in the gas phase. The ground-state structures with the...