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Theoretical study of the photochemical generation of triplet acetophenone

Abstract : Acetophenone has a rich photochemistry, which strongly depends on the absorbing state. For example, the excitation to the lowest singlet excited state (S-1) leads to a triplet population with a phosphorescence quantum yield of one, while the excitation to S-2 leads to photocleavage reactions. Here, we rationalize the photochemistry of acetophenone after being absorbed into the S-1, S-2 and S-3 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.
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Submitted on : Monday, December 12, 2016 - 6:49:40 PM
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Miquel Huix-Rotllant, Didier Siri, Nicolas Ferré. Theoretical study of the photochemical generation of triplet acetophenone. Physical Chemistry Chemical Physics, 2013, 15 (44), pp.19293--19300. ⟨10.1039/c3cp52703d⟩. ⟨hal-01415176⟩



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