Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 15, Issue 44, Pages 19293-19300Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c3cp52703d
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Funding
- Agence Nationale de la Recherche [ANR-11-BS08-0016]
- Agence Nationale de la Recherche (ANR) [ANR-11-BS08-0016] Funding Source: Agence Nationale de la Recherche (ANR)
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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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