Ru-NO and Ru-NO2 bonding linkage isomerism in cis-[Ru(NO)(NO)(bpy)2]2+/+ complexes - a theoretical insightElectronic supplementary information (ESI) available. See DOI: 10.1039/c4dt00016a

Ruthenium nitrosyl complexes have received considerable attention due to the fact that they are able to store, transfer and release NO in a controlled manner. It is well-known that the NO reactivity of ruthenium nitrosyl complexes can be modulated with the judicious choice of equatorial and axial li...

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Main Authors: Andriani, Karla Furtado, Caramori, Giovanni Finoto, Doro, Fábio Gorzoni, Parreira, Renato Luis Tame
Format: Article
Language:English
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Summary:Ruthenium nitrosyl complexes have received considerable attention due to the fact that they are able to store, transfer and release NO in a controlled manner. It is well-known that the NO reactivity of ruthenium nitrosyl complexes can be modulated with the judicious choice of equatorial and axial ligands. In this piece of research we elucidate the nature of the Ru-NO and Ru-NO 2 bonding in a cis -[Ru(NO)(NO 2 )(bpy) 2 ] 2+ complex energy decomposition (Su-Li EDA) and topological ( e.g. , QTAIM) and natural bond orbital analysis. It was observed that the strength of these bonds is directly correlated with the relative stability of isomers involved in nitro-nitrito and nitrosyl-isonitrosyl isomerism, as described previously by Coppens and Ooyama. Calculated energy profile (kcal mol −1 ) for linkage isomers relative to the ground state structure (GS) 1a prior the monoelectronic reduction.
ISSN:1477-9226
1477-9234
DOI:10.1039/c4dt00016a