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

Rathawat Daengngern 1 Nawee Kungwan 1 Peter Wolschann 2 Adelia J. A. Aquino 2 Hans Lischka 3 Mario Barbatti 4
1 Chiang Mai university (Thaïlande)
2 Institute for Theoretical Chemistry
3 Institute for theoretical Chemistry
4 Max-Planck-Institut für Kohlenforschung (Coal Research)
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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https://hal-amu.archives-ouvertes.fr/hal-01415196
Contributor : Didier Siri <>
Submitted on : Monday, December 12, 2016 - 6:50:15 PM
Last modification on : Saturday, April 11, 2020 - 6:38:03 PM

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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, American Chemical Society, 2011, 115 (49), pp.14129--36. ⟨10.1021/jp2059936⟩. ⟨hal-01415196⟩

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