Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 13, Issue 12, Pages 6120-6130Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.7b00982
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Funding
- ITN-EJD-TCCM Ph.D. Fellowship as part of the Marie Sklodowska-Curie Actions (European Union's Horizon 2020 research and innovation program under the Marie Curie Sklodowska-Curie) [642294]
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The N -> O linkage photoisomerization mechanism in a ruthenium nitrosyl complex, [RuCl(NO)(py)(4)](2+), for which a quasicomplete photoconversion between the stable nitrosyl (N-bonded) and metastable isonitrosyl (O-bonded) isomers has been observed under continuous irradiation of the crystal at 473 nm (Cormary et al. Acta Cryst. B 2009 , 65 , 612-623 ), is investigated using multiconfigurational second-order perturbation theory (CASPT2). The results support efficient intersystem crossing pathways from the initially excited singlet states to the lowest triplet excited state of metal-to-ligand charge transfer character ((MLCT)-M-3). The topology of the involved potential energy surfaces corroborates a complex sequential two-photon photoisomerization mechanism involving nonadiabatic processes in agreement with experimental observations and previous density functional theory calculations.
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