Dithiolate Ni complexes containing N coordinating groups: A theoretical study

The chemistry of transition metal [Ni(bpy)]complexes containing N coordinating groups were investigated atdensity functional theory. The structures and some molecular properties ofthe complexes [Ni(bpy)(pdt)] (1) (bpy = bipyridine; pdt =2,3-dithiolate pyrazine ), [Ni(bpy)(qdt)] (2) (qdt =2,3-dithiolatequinoxaline) and [Ni(bpy)(fendt)] (3) (fendt =5,6-dithiolate,1-10-phenanthroline) have been studied by using B3LYP/6-31G* level of theory.The theoretical studies show that the structure of [Ni(bpy)(fendt)] complex is more stable than the other complexes. In this work the calculatedenergy gap, hardness, length bond, angle bond are also presented