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

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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].

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

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Publication details

The article was received on 14 Mar 2017, accepted on 24 Apr 2017 and first published on 03 May 2017


Article type: Paper
DOI: 10.1039/C7CP01642E
Citation: Phys. Chem. Chem. Phys., 2017, Advance Article
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    Photophysical properties and the NO photorelease mechanism of a ruthenium nitrosyl model complex investigated using the CASSCF-in-DFT embedding approach

    A. P. de Lima Batista, A. G. S. de Oliveira-Filho and S. E. Galembeck, Phys. Chem. Chem. Phys., 2017, Advance Article , DOI: 10.1039/C7CP01642E

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