The nature of Ru-NO bonds in ruthenium tetraazamacrocycle nitrosyl complexes--a computational study

Dalton Transactions : an International Journal of Inorganic Chemistry
Giovanni Finoto CaramoriElia Tfouni

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.

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Citations

May 2, 2014·Dalton Transactions : an International Journal of Inorganic Chemistry·Karla Furtado AndrianiRenato Luis Tame Parreira
Nov 1, 2016·Journal of Molecular Modeling·Juan Sanz GarcíaJean-Louis Heully
Feb 18, 2017·Journal of Computational Chemistry·Renato Pereira OrenhaSérgio Emanuel Galembeck
Mar 15, 2015·Physical Chemistry Chemical Physics : PCCP·Leon FreitagLeticia González
May 3, 2018·Physical Chemistry Chemical Physics : PCCP·Renato Pereira OrenhaSérgio Emanuel Galembeck
Oct 12, 2019·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Chantal Daniel, Christophe Gourlaouen
Sep 9, 2021·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Leon FreitagLeticia González

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