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• W2097766728 startingPage "19293" @default.
• W2097766728 abstract "Acetophenone has a rich photochemistry, which strongly depends on the absorbing state. For example, the excitation to the lowest singlet excited state (S1) leads to a triplet population with a phosphorescence quantum yield of one, while the excitation to S2 leads to photocleavage reactions. Here, we rationalize the photochemistry of acetophenone after being absorbed into the S1, S2 and S3 states by performing a systematic study of all the singlet and triplet minimum energy structures and state crossings between the relevant electronic states. We calculate these structures at the complete-active space self-consistent field (CASSCF) level of theory and at the correlated extended second-order quasi-degenerate multi-reference perturbation theory (XMCQDPT2), emphasizing the importance of correlation effects in the determination of structures." @default.
• W2097766728 created "2016-06-24" @default.
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• W2097766728 creator A5085178231 @default.
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• W2097766728 date "2013-01-01" @default.
• W2097766728 modified "2023-09-26" @default.
• W2097766728 title "Theoretical study of the photochemical generation of triplet acetophenone" @default.
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• W2097766728 doi "https://doi.org/10.1039/c3cp52703d" @default.
• W2097766728 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/24113419" @default.
• W2097766728 hasPublicationYear "2013" @default.
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