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Solvent effects on the ultrafast nonradiative deactivation mechanisms of thymine in aqueous solution : Excited-state QM/MM molecular dynamics simulations

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Title: Solvent effects on the ultrafast nonradiative deactivation mechanisms of thymine in aqueous solution : Excited-state QM/MM molecular dynamics simulations
Authors: Nakayama, Akira Browse this author →KAKEN DB
Arai, Gaku Browse this author
Yamazaki, Shohei Browse this author
Taketsugu, Tetsuya Browse this author →KAKEN DB
Issue Date: 7-Dec-2013
Publisher: American Institute of Physics
Journal Title: Journal of chemical physics
Volume: 139
Issue: 21
Start Page: 214304-1
End Page: 214304-11
Publisher DOI: 10.1063/1.4833563
PMID: 24320377
Abstract: On-the-fly excited-state quantum mechanics/molecular mechanics molecular dynamics (QM/MM-MD) simulations of thymine in aqueous solution are performed to investigate the role of solvent water molecules on the nonradiative deactivation process. The complete active space second-order perturbation theory (CASPT2) method is employed for a thymine molecule as the QM part in order to provide a reliable description of the excited-state potential energies. It is found that, in addition to the previously reported deactivation pathway involving the twisting of the C-C double bond in the pyrimidine ring, another efficient deactivation pathway leading to conical intersections that accompanies the out-of-plane displacement of the carbonyl group is observed in aqueous solution. Decay through this pathway is not observed in the gas phase simulations, and our analysis indicates that the hydrogen bonds with solvent water molecules play a key role in stabilizing the potential energies of thymine in this additional decay pathway.
Rights: Copyright 2013 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in Journal of Chemical Physics 139, 214304 (2013) and may be found at http://scitation.aip.org/content/aip/journal/jcp/139/21/10.1063/1.4833563.
Type: article
URI: http://hdl.handle.net/2115/54756
Appears in Collections:触媒科学研究所 (Institute for Catalysis) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)

Submitter: 中山 哲

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