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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)
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Submitter: 中山 哲
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