کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1328127 | 977539 | 2007 | 7 صفحه PDF | دانلود رایگان |
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 N⋯O–H bonds. The characteristics of the metal–ligand interactions were determined by natural bond orbital analysis.
A comparative analysis of the structural and bonding characteristics of bis(dimethylglyoximato) complexes of group 10 transition metals (M(dmg)2, where M = Ni, Pd and Pt) is provided on the basis of quantum chemical (DFT) computations.Figure optionsDownload as PowerPoint slide
Journal: Journal of Organometallic Chemistry - Volume 692, Issue 24, 15 November 2007, Pages 5383–5389