The Hydrogen Bond of the One-Dimensional Assembled Complex [Ni(2,2′-biimidazole)2]: The Effect of Transition Metals on the Hydrogen Bond

The topologies of hydrogen-bond potential energy surfaces of one-dimensional assembled 2,2′-biimidazole (H2bim) and its deprotonated Ni complex ([NiII(Hbim)2]) were investigated by density functional theory calculations at the B3LYP/CEP-31G(d,p) level. It was revealed that the formation of coordination bonds between Hbim and Ni makes the N–H···N hydrogen bond between Hbim units linear and strong.