Photophysical properties and the NO photorelease mechanism of a ruthenium nitrosyl model complex investigated using the CASSCF-in-DFT embedding approach

Photophysical properties and the NO photorelease mechanism of a ruthenium nitrosyl model complex investigated using the CASSCF-in-DFT embedding approach

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)(NH ) ] complex. Insights into the NO photodissociatio...

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Veröffentlicht in:Physical chemistry chemical physics : PCCP 2017-05, Vol.19 (21), p.13860-13867
Hauptverfasser: de Lima Batista, Ana P, de Oliveira-Filho, Antonio G S, Galembeck, Sérgio E
Format: Artikel
Sprache:eng
Schlagworte:
Chemical bonds
Electronics
Grounds
Low energy
Mathematical models
Nitrosyls
Physical chemistry
Ruthenium
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Zusammenfassung: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)(NH ) ] 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)(NH ) ] 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].
ISSN:1463-9076
1463-9084
DOI:10.1039/c7cp01642e