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.