Theoretical study of the strong intramolecular hydrogen bond and metal–ligand interactions in group 10 (Ni, Pd, Pt) bis(dimethylglyoximato) complexes

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• 作者：Attila Ková ; cs
• 关键词：Transition metal complexes ; Hydrogen bonding ; Charge transfer interactions ; DFT computations ; Natural bond orbital analysis
• 刊名：Journal of Organometallic Chemistry
• 出版年：2007
• 出版时间：15 November 2007
• 年：2007
• 卷：692
• 期：24
• 页码：5383-5389
• 全文大小：661 K

文摘

The structural and bonding characteristics of the bis(dimethylglyoximato) complexes of group 10 transition metals ([M(dmg)₂], where M = Ni, Pd and Pt) were investigated by means of quantum chemical computations. The equilibrium geometries, energetic and bonding properties were computed using the B3P86 exchange-correlation density functional in conjunction with a 6-311+(+)G^** basis set. The computations revealed that the strong O⁻H–O hydrogen bond exists only in the presence of the metal cations. The free (dmg)₂²⁻ ligand has significantly different geometry in which the O⁻H–O interaction is replaced by NO–H bonds. The characteristics of the metal–ligand interactions were determined by natural bond orbital analysis.