Theoretical investigation of electronic and nonlinear optical properties of borazine molecules

In this study, electronic and nonlinear optical (NLO) properties of phenyl borazine and diborazine 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(d,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 performed via the GAUSSIAN03W.