title: The nature of Ru-NO bonds in ruthenium tetraazamacrocycle nitrosyl complexes--a computational study.
abstract: Ruthenium complexes including nitrosyl or nitrite complexes are particularly interesting because they can not only scavenge but also release nitric oxide in a controlled manner, regulating the NO-level in vivo. The judicious choice of ligands attached to the [RuNO] core has been shown to be a suitable strategy to modulate NO reactivity in these complexes. In order to understand the influence of different equatorial ligands on the electronic structure of the Ru-NO chemical bonding, and thus on the reactivity of the coordinated NO, we propose an investigation of the nature of the Ru-NO chemical bond by means of energy decomposition analysis (EDA), considering tetraamine and tetraazamacrocycles as equatorial ligands, prior to and after the reduction of the {RuNO}(6) moiety by one electron. This investigation provides a deep insight into the Ru-NO bonding situation, which is fundamental in designing new ruthenium nitrosyl complexes with potential biological applications.
authors.affiliation: Departamento de Química, Universidade Federal de Santa Catarina, Campus Universitário Trindade, 88040-900, Florianópolis-SC, Brazil. caramori@qmc.ufsc.br
authors.forename: Giovanni Finoto
authors.initials: GF
authors.lastname: Caramori
authors.forename: André Guilherme
authors.initials: AG
authors.lastname: Kunitz
authors.forename: Karla Furtado
authors.initials: KF
authors.lastname: Andriani
authors.forename: Fábio Gorzoni
authors.initials: FG
authors.lastname: Doro
authors.forename: Gernot
authors.initials: G
authors.lastname: Frenking
authors.forename: Elia
authors.initials: E
authors.lastname: Tfouni