The Ru-NO bonding in nitrosyl-[poly(1-pyrazolyl)borate]ruthenium complexes: a theoretical insight based on EDA

• Autor(a) principal: Caramori,Giovanni F.
• Data de Publicação: 2013
• Outros Autores: Kunitz,André G., Coimbra,Daniel F., Garcia,Leone C., Fonseca,David E. P.
• Tipo de documento: Artigo
• Idioma: eng
• Título da fonte: Journal of the Brazilian Chemical Society (Online)
• Texto Completo: http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532013000900013
• topic: scorpionate ligands; ruthenium nitrosyl complexes; Su-Li EDA; NBO

The lability of NO+ group in [TpRuCl2(NO)]q (Tp = BL(pyrazol-1-yl)3) complexes was evaluated at the light of energy decomposition analysis (Su-Li EDA). The electronic effects of different pseudoaxial substituents (L = H, pyrazolyl anion, pyrazole, isoxazole and isothiazole) on the nature of Ru-NO bonding were evaluated considering complexes in ground (GS) and in metastable (MS1 and MS2) states. {Ru-NO}6 bond nature in [TpRuCl2(NO)]q (Tp = BL(pyrazol-1-yl)3) complexes is in essence covalent, but with a still significant electrostatic character. The nature of pseudoaxial substituents has a direct effect on the magnitude of {Ru-NO}6 bonds.