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- W2316670434 abstract "The decay of electronically excited allopurinol riboside was studied through the fluorescence up-conversion technique and high level ab initio calculations. For the allopurinol system with a pyrazolic five-membered ring, we observed an ultrafast decay of the fluorescence signal in water (τ < 0.2 ps), similar to what has been observed for hypoxanthine and inosine (with an imidazolic five-membered ring). These results show that the S1 dynamics in this type of heterocyclic systems are general and dominated by the distortion in the pyrimidinic six-membered ring with a negligible influence of the rest of the heterocycle. The measurements are consistent with the presence of a highly accessible conical intersection between the S1 (π–π*) excited state and S0, as calculated by MR-CIS/CASSCF computations. Our calculations show that the loss of planarity of the six-membered ring is responsible for direct access to the S1–S0 degeneracy region without requiring distortions in the rest of the molecule." @default.
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- W2316670434 date "2013-01-28" @default.
- W2316670434 modified "2023-10-18" @default.
- W2316670434 title "Ultrafast Excited State Dynamics of Allopurinol, a Modified DNA Base" @default.
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- W2316670434 doi "https://doi.org/10.1021/jp3107815" @default.
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