Theoretical investigation of structurel, electronic and nonlinear optical properties of furil pyridine

In this study, the structural parameters, electronic and nonlinear optical properties (NLO) of Furil Pyridine molecules were calculated by using Becke three parameter functional (B3LYP) hybrid approaches within the density functional theory (DFT). All of calculations performed with 6-311G++(2d,p) basis sets by using GAUSSIAN 03W. All molecules calculated different conformations (cis and trans forms), then we calculated atomic distances, atomic angles, non linear optical properties such as polarizability, anisotropic polarizability and static hyperpolarizabilities. Key Words :Furil Pyridine, Polarizability, Hyperpolarizability, aB3LYP, Frequency ve IR intensity