EFFECT OF Sc, Ti, V AND Zn COORDINATION ON THE NONLINEAR OPTICAL PROPERTIES OF PORPHYRINS

Using density functional theory, we investigated the effect of Sc, Ti, V and Zn coordination doping on structural and nonlinear optical properties of Porphyrin. Energy gap (Eg) calculations in all configurations were done. Electric dipole moment (μ), polarizability (α), and static first hyperpolarizability (β˚) values have been calculated and it was shown that the coordination of metal ligand on Porphyrin leads to increase its polarizability. It was found that the coordination of metal ligand, improve its nonlinear optical properties.