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

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.

Bibliographic Details

Main Authors:	Caramori,Giovanni F., Kunitz,André G., Coimbra,Daniel F., Garcia,Leone C., Fonseca,David E. P.
Format:	Digital revista
Language:	English
Published:	Sociedade Brasileira de Química 2013
Online Access:	http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532013000900013
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