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Title: 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
Authors: Rathawat Daengngern
Nawee Kungwan
Peter Wolschann
Adélia J.A. Aquino
Hans Lischka
Mario Barbatti
Keywords: Chemistry
Issue Date: 15-Dec-2011
Abstract: 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)2cluster assist the excited-state triple-proton transfer (ESTPT) reaction effectively with highest probability of PT. © 2011 American Chemical Society.
ISSN: 15205215
Appears in Collections:CMUL: Journal Articles

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