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 AJ., Lischka H., Barbatti M.
• Format: Article
• Language: English
• Published: 2014
• Online Access: http://www.ncbi.nlm.nih.gov/pubmed/3502482; http://cmuir.cmu.ac.th/handle/6653943832/6058
• 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...