抽象的

Natural Bond Population Analysis of Dichlorobis (Benzimidazole) Co(II) Complex

Rumyana Y

The structure of dichlorobis(benzimidazole)Co(II) complex was calculated by Density Functional Theory (DFT) method, with Becke’s three parameter exchange-functional of Lee, Yang and Paar and 6-31G(d,p) basis set. The electronic properties and the bond orders of the molecule were calculated. The natural bond orbitals calculations were performed in order to understand second-order interactions between the filled and vacant orbitals, which is a measure of the inter-molecular delocalization or hyper conjugation. The strongest electron donation become from a lone pair orbital on the nitrogen atoms, LP(1)N to the antibonding acceptor LP*(6;8)Co orbitals and from a lone pair orbital on the chlorine atoms, LP(2;4)Cl to the antibonding acceptor LP*(5;6;7)Co orbitals. The electronic properties, such as HOMO/LUMO energies were performed.