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- W2313371037 endingPage "9020" @default.
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- W2313371037 abstract "The excited-state decay of the biologically relevant allopurinol keto-N9H tautomer populated at the optically bright S1(1ππ*) state in the gas phase and in aqueous solution has been explored theoretically. In solution, the hybrid quantum-mechanical/molecular-mechanical simulations were performed, where the QM region (keto-N9H) was treated at the ab initio SA-CASSCF level, while the MM region (water) was described by the TIP3P model. Here we find that there exist four parallel relaxation pathways in the gas phase, but only two of them occur in aqueous solution. In addition, an ultrafast S1 → S0 internal conversion is found in vacuum, with an estimated excited-state lifetime of 104.7 fs, much faster than that in water (242.8 fs), showing reasonable agreement with the available experimental finding in aqueous solution (τ < 200 fs). Calculations indicate that the presence of water solvent plays an important role in the excited-state dynamics of DNA base, showing the pronounced environmental effects on its decay pathways and excited-state lifetimes." @default.
- W2313371037 created "2016-06-24" @default.
- W2313371037 creator A5018002453 @default.
- W2313371037 creator A5021003990 @default.
- W2313371037 creator A5022163147 @default.
- W2313371037 date "2014-03-27" @default.
- W2313371037 modified "2023-10-18" @default.
- W2313371037 title "Ab Initio Study on Ultrafast Excited-State Decay of Allopurinol Keto-N9H Tautomer from Gas Phase to Aqueous Solution" @default.
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- W2313371037 doi "https://doi.org/10.1021/jp5020115" @default.
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- W2313371037 hasPublicationYear "2014" @default.
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