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

Journal of the Brazilian Chemical Society

Giovanni F. Caramori¹  André G. Kunitz¹  Daniel F. Coimbra¹  Leone C. Garcia¹  David E. P. Fonseca¹ 

[1] ,Universidade Federal de Santa Catarina Centro de Ciências Físicas e Matemáticas Departamento de QuímicaFlorianópolis SC ,Brazil

关键词: scorpionate ligands;    ruthenium nitrosyl complexes;    Su-Li EDA;    NBO;   

DOI  :  10.5935/0103-5053.20130188

来源: SciELO

【 摘 要 】

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.

【 授权许可】

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