Theoretical investigation of electronic and nonlinear optical properties of thiophene molecules

In this study, electronic and nonlinear optical (NLO) properties of thienyl oxazole and thienyl isoxazole molecules calculated by using Becke three parameters energy functional B3LYP hybrid approach within density functional theory. All calculations have been performed using 6-311++G(2d,p) basis set. Geometry optimization of molecules have been performed and at the optimized geometry their electronical energies, dipol moments, molecular orbital energy differences (HOMO-LUMO), static polarizabilities, anisotropic polarizabilities and static hyperpolarizabilities have been calculated. The calculations were studied via the GAUSSIAN03W.