Theoretical investigation of structural, electronic and nonlinear optical properties of thienyl pyridine molecules

In this study, the structure parameters, the electronic energies, dipole moments, the highest occupied molecular orbital (HOMO) energies, the lowest unoccupied molecular orbital (LUMO) energies, the static polarizabilities, the anisotropic polarizabilities and the hyperpolarizabities values of the thiophene and pyridine molecules are created by changing the positions of atoms in the N and S isomer of 10 thienyl pyridine molecule were calculated with DFT B3LYP/6-31 + + G(2d, p) levels. Electronic energy, dipole moment, HOMO-LUMO energy gap values were obtained as a function of dihedral angle, with of 15 ° intervals from 0° up to 180° changed. Also, the geometry optimizations of molecules were performed using with HF/6-311 + + G (2d, p) levels. The calculations were studied via the GAUSSIAN 03W.