Excited-state intermolecular proton transfer reactions of 7-azaindole(MeOH)(n) (n = 1-3) clusters in the gas phase: on-the-fly dynamics simulation. - Aix-Marseille Université Access content directly
Journal Articles Journal of Physical Chemistry A Year : 2011

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

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 S(pipi*) and S(pisigma*) 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.
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Dates and versions

hal-01415196 , version 1 (12-12-2016)

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Rathawat Daengngern, Nawee Kungwan, Peter Wolschann, Adelia J. A. Aquino, Hans Lischka, et al.. Excited-state intermolecular proton transfer reactions of 7-azaindole(MeOH)(n) (n = 1-3) clusters in the gas phase: on-the-fly dynamics simulation.. Journal of Physical Chemistry A, 2011, 115 (49), pp.14129--36. ⟨10.1021/jp2059936⟩. ⟨hal-01415196⟩

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