DFT calculation of optical properties of new neutral hexacoordinated Si(bzimpy)2 complexes

Abstract

We consider optical properties of 4 neutral hexacoordinated Si(bzimpy) 2 complexes, containing the 2,6- bis(benzimidazol-2 ′ -yl) pyridine ligand using DFT method. The geometrical parameters of the optimized cluster structures, the electronic absorption spectrum, and the molecular orbitals of the structures under consideration are discussed. The effect of addition of the substituents ligands to the of Si(bzimpy) 2 compound is considered. We found that succesive addition of substituents shifts HOMO and LUMO to higher values. The manipulation may provide desirable optical properties of the material.