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- W2611031733 endingPage "13867" @default.
- W2611031733 startingPage "13860" @default.
- W2611031733 abstract "A complete state-averaged active space self-consistent field (SA-CASSCF) calculation by means of the SA-CASSCF(18,14)-in-BP86 Miller-Manby embedding approach was performed to explore the ground and excited electronic states of the trans-[RuCl(NO)(NH3)4]2+ complex. Insights into the NO photodissociation mechanism and Ru-NO bonding properties are provided. In addition, spin-orbit (SO) interactions were taken into account to describe and characterize the spin-forbidden transitions observed at the low-energy regions of the trans-[RuCl(NO)(NH3)4]2+ UV-Vis spectrum. The SA-CASSCF(18,14)-in-BP86 electronic spectrum is in great agreement with the experimental data of Schreiner [Schreiner et al., Inorg. Chem., 1972, 11, 880]." @default.
- W2611031733 created "2017-05-12" @default.
- W2611031733 creator A5070206115 @default.
- W2611031733 creator A5077418792 @default.
- W2611031733 creator A5085658938 @default.
- W2611031733 date "2017-01-01" @default.
- W2611031733 modified "2023-10-18" @default.
- W2611031733 title "Photophysical properties and the NO photorelease mechanism of a ruthenium nitrosyl model complex investigated using the CASSCF-in-DFT embedding approach" @default.
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- W2611031733 doi "https://doi.org/10.1039/c7cp01642e" @default.
- W2611031733 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/28513675" @default.