Excited-state relaxation of hydrated thymine and thymidine measured by liquid-jet photoelectron spectroscopy: experiment and simulation
dc.bibliographicCitation.firstPage | 2931 | eng |
dc.bibliographicCitation.issue | 8 | eng |
dc.bibliographicCitation.journalTitle | Journal of the American Chemical Society : JACS | eng |
dc.bibliographicCitation.lastPage | 2938 | eng |
dc.bibliographicCitation.volume | 137 | eng |
dc.contributor.author | Buchner, Franziska | |
dc.contributor.author | Nakayama, Akira | |
dc.contributor.author | Yamazaki, Shohei | |
dc.contributor.author | Ritze, Hans-Hermann | |
dc.contributor.author | Lübcke, Andrea | |
dc.date.accessioned | 2022-07-01T05:53:19Z | |
dc.date.available | 2022-07-01T05:53:19Z | |
dc.date.issued | 2015 | |
dc.description.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 ππ* 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 ππ* state involving different conical intersections with the ground state. Theoretical calculations also show that ionization from the nπ* state is possible at the given photon energies, but we have not found any experimental indication for signal from the nπ* state. In contrast to currently accepted relaxation mechanisms, we suggest that the nπ* state is not involved in the relaxation process of thymine in aqueous solution. | eng |
dc.description.version | publishedVersion | eng |
dc.identifier.uri | https://oa.tib.eu/renate/handle/123456789/9457 | |
dc.identifier.uri | https://doi.org/10.34657/8495 | |
dc.language.iso | eng | eng |
dc.publisher | Washington, DC : ACS Publications | eng |
dc.relation.doi | https://doi.org/10.1021/ja511108u | |
dc.relation.essn | 1520-5126 | |
dc.rights.license | CC BY 4.0 Unported | eng |
dc.rights.uri | https://creativecommons.org/licenses/by/4.0/ | eng |
dc.subject.ddc | 540 | eng |
dc.subject.other | Ground state | eng |
dc.subject.other | Ionization | eng |
dc.subject.other | Liquids | eng |
dc.subject.other | Molecular dynamics | eng |
dc.subject.other | Photoelectron spectroscopy | eng |
dc.subject.other | Photoelectrons | eng |
dc.subject.other | Photoionization | eng |
dc.subject.other | Photons | eng |
dc.subject.other | Relaxation processes | eng |
dc.subject.other | Solutions | eng |
dc.subject.other | Conical intersection | eng |
dc.subject.other | Excited state relaxation | eng |
dc.subject.other | Molecular dynamics simulations | eng |
dc.subject.other | Molecular dynamics trajectories | eng |
dc.subject.other | Relaxation mechanism | eng |
dc.subject.other | Temporal evolution | eng |
dc.subject.other | Theoretical calculations | eng |
dc.subject.other | Time-resolved photoelectron spectroscopy | eng |
dc.subject.other | Excited states | eng |
dc.subject.other | thymidine | eng |
dc.subject.other | thymine | eng |
dc.subject.other | hydrogen | eng |
dc.subject.other | thymidine | eng |
dc.subject.other | thymine | eng |
dc.subject.other | water | eng |
dc.subject.other | ab initio calculation | eng |
dc.subject.other | aqueous solution | eng |
dc.subject.other | Article | eng |
dc.subject.other | controlled study | eng |
dc.subject.other | electron | eng |
dc.subject.other | excitation | eng |
dc.subject.other | hydration | eng |
dc.subject.other | ionization | eng |
dc.subject.other | liquid | eng |
dc.subject.other | molecular dynamics | eng |
dc.subject.other | molecular mechanics | eng |
dc.subject.other | photon | eng |
dc.subject.other | quantum mechanics | eng |
dc.subject.other | simulation | eng |
dc.subject.other | static electricity | eng |
dc.subject.other | theoretical model | eng |
dc.subject.other | time | eng |
dc.subject.other | X ray photoelectron spectroscopy | eng |
dc.subject.other | chemistry | eng |
dc.subject.other | conformation | eng |
dc.subject.other | Hydrogen | eng |
dc.subject.other | Molecular Conformation | eng |
dc.subject.other | Molecular Dynamics Simulation | eng |
dc.subject.other | Photoelectron Spectroscopy | eng |
dc.subject.other | Thymidine | eng |
dc.subject.other | Thymine | eng |
dc.subject.other | Water | eng |
dc.title | Excited-state relaxation of hydrated thymine and thymidine measured by liquid-jet photoelectron spectroscopy: experiment and simulation | eng |
dc.type | Article | eng |
dc.type | Text | eng |
tib.accessRights | openAccess | eng |
wgl.contributor | MBI | eng |
wgl.subject | Chemie | eng |
wgl.type | Zeitschriftenartikel | eng |
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