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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| Authors: | Attila Kovács |
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| Institution: | Materials Structure and Modeling Research Group of the Hungarian Academy of Sciences, Budapest University of Technology and Economics, H-1111 Budapest, Szt. Gellért tér 4, Hungary |
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| Abstract: | 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. |
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| Keywords: | Transition metal complexes Hydrogen bonding Charge transfer interactions DFT computations Natural bond orbital analysis |
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