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Excited-State Relaxation of Hydrated Thymine and Thymidine Measured by Liquid-Jet Photoelectron Spectroscopy: Experiment and Simulation

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Title: Excited-State Relaxation of Hydrated Thymine and Thymidine Measured by Liquid-Jet Photoelectron Spectroscopy: Experiment and Simulation
Authors: Buchner, Franziska Browse this author
Nakayama, Akira Browse this author →KAKEN DB
Yamazaki, Shohei Browse this author
Ritze, Hans-Hermann Browse this author
Luebcke, Andrea Browse this author
Issue Date: 5-Mar-2015
Publisher: American Chemical Society
Journal Title: Journal of the American Chemical Society
Volume: 137
Issue: 8
Start Page: 2931
End Page: 2938
Publisher DOI: 10.1021/ja511108u
Abstract: Time-resolved photoelectron spectroscopy is performed on thymine and thymidine in aqueous solution to study the excited-state relaxation dynamics of these molecules. We find two contributions with sub-ps lifetimes in line with recent excited-state QM/MM molecular dynamics simulations (J. Chem. Phys. 2013, 139, 214304). The temporal evolution of ionization energies for the excited pi pi* state along the QM/MM molecular dynamics trajectories were calculated and are compatible with experimental results, where the two contributions correspond to the relaxation paths in the pi pi* state involving different conical intersections with the ground state. Theoretical calculations also show that ionization from the n pi* state is possible at the given photon energies, but we have not found any experimental indication for signal from the n pi* state. In contrast to currently accepted relaxation mechanisms, we suggest that the n pi* state is not involved in the relaxation process of thymine in aqueous solution.
Rights: http://creativecommons.org/licenses/by/4.0/
Type: article
URI: http://hdl.handle.net/2115/58853
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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