Theoretical investigation of structural, electronic and nonlinear optical properties of furanyl oxazole and furanyl isoxazole molecules

In this study, 12 izomer of furanyl oxazole and furanyl isoxazole molecules structural, vibrational, electronic and nonlinear optical properties have been calculated using Becke three parameters energy functional theory (B3LYP). All of calculations have been used with the 6-311++G(2d,p) basis set for density functional theory. Geometry optimization of molecules have been used and their electronical energies, dipole moments,moleculer orbital energy differences (HOMO-LUMO),static polarizabilities, anisotropic polarizabilities and static hyperpolarizabilities have been calculated. The calculations have been studied via the GAUSSIAN 03W.