Journal of the Brazilian Chemical Society | |
The Ru-NO bonding in nitrosyl-[poly(1-pyrazolyl)borate]ruthenium complexes: a theoretical insight based on EDA | |
Caramori, Giovanni F.1  Coimbra, Daniel F.1  Garcia, Leone C.1  Universidade Federal de Santa Catarina, Florianópolis, Brazil1  Fonseca, David E. P.1  Kunitz, André G.1  | |
关键词: scorpionate ligands; ruthenium nitrosyl complexes; Su-Li EDA; NBO; | |
DOI : 10.5935/0103-5053.20130188 | |
学科分类:化学(综合) | |
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】
Unknown
【 预 览 】
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RO201912050581991ZK.pdf | 1834KB | download |