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- W2377682693 abstract "In the present work, the triplet-sensitized photolysis of 2,5-dimethylfuran has been investigated with the complete active space SCF (CASSCF) molecular orbital method. Two dif- ferent reaction routes through diradical and carbene intermediates respectively have been systema- tically studied, and the reaction via carbene intermediate is the major part well compatible with experiment. Geometries of minima and transition states on S0T1 surface were fully optimized at the CAS level with a 6-31G* basis set. A multireference MP2 algorithm that has been implemented in Gaussian was used to correct the energetics for dynamic correlation. Four intersystem crossing points have been located and discussed, and two of them are efficient. Our computation indicates that the reaction must occur on the triplet-excited state." @default.
- W2377682693 created "2016-06-24" @default.
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- W2377682693 date "2005-01-01" @default.
- W2377682693 modified "2023-09-23" @default.
- W2377682693 title "Theoretical Study on the Triplet-sensitized Photolysis of 2,5-Dimethylfuran" @default.
- W2377682693 hasPublicationYear "2005" @default.
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