Thymine relaxation after UV irradiation: the role of tautomerization and πσ* states

文献情報

出版日 2009-03-13

DOI 10.1039/B815602F

インパクトファクター 3.676

著者

Jesús González-Vázquez, Leticia González, Elena Samoylova, Thomas Schultz

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要旨

Ab initio calculations and femtosecond pump–probe ionization experiments were carried out to identify excited state relaxation processes in isolated thymine monomer and small thymine–water clusters. Three transient species with life times of ≤100 fs, 7 ps and >1 ns were observed in the experiments on gas phase thymine. The longer-lived transients were weak or absent in thymine–water clusters. Available theoretical results on thymine agree with the assignment of low-lying ππ* and nπ* excited states to the femtosecond and picosecond transients but the assignment of the third transient remains opaque. Our theoretical results seem to exclude the possibility of ground or excited state tautomerization as well as the involvement of states with πσ* character. Remaining explanations for the observed transients are: very fast intersystem crossing to the triplet manifold or the observation of transient signals from local minima on the potential energy surfaces.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Thymine relaxation after UV irradiation: the role of tautomerization and πσ* states

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