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

• Main Authors: Daengngern R., Kungwan N., Wolschann P., Aquino A.J.A., Lischka H., Barbatti M.
• Format: Article
• Language: English
• Published: 2014
• Online Access: http://www.scopus.com/inward/record.url?eid=2-s2.0-83455201781&partnerID=40&md5=856b4fb0171380573313402a8906a7e4; http://cmuir.cmu.ac.th/handle/6653943832/7257
• 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 lowest energy were also investigated and presented. On-the-fly dynamics simulations for the first-excited state were employed to investigate reaction mechanisms and time evolution of PT processes. The PT characteristics of the reactions were confirmed by the nonexistence of crossings between Sππ* and Sπσ* states. Excited-state dynamics results for all complexes exhibit excited-state multiple-proton transfer (ESmultiPT) reactions via methanol molecules along an intermolecular hydrogen-bonded network. In particular, the two methanol molecules of a 7AI(MeOH)2 cluster assist the excited-state triple-proton transfer (ESTPT) reaction effectively with highest probability of PT. © 2011 American Chemical Society.