期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 119, 期 36, 页码 9524-9533出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpca.5b06639
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资金
- Austrian Science Fund (FWF) [P25827]
- COST actions [CM1204, CM1305]
- Austrian Science Fund (FWF) [P 25827] Funding Source: researchfish
- Austrian Science Fund (FWF) [P25827] Funding Source: Austrian Science Fund (FWF)
Accurate excited-state quantum chemical calculations on 2-thiouracil, employing large active spaces and up to quadruple-zeta quality basis sets in multistate complete active space perturbation theory calculations, are reported. The results suggest that the main relaxation path for 2-thiouracil after photoexcitation should be S-2 -> S-1 -> T-2 -> T-1, and that this relaxation occurs on a subpicosecond time scale. There are two deactivation pathways from the initially excited bright S-2 state to S-1, one of which is nearly barrierless and should promote ultrafast internal conversion. After relaxation to the S-1 minimum, small singlet-triplet energy gaps and spin-orbit couplings of about 130 cm(-1) are expected to facilitate intersystem crossing to T-2, from where very fast internal conversion to T-1 occurs. An important finding is that 2-thiouracil shows strong pyramidalization at the carbon atom of the thiocarbonyl group in several excited states.
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