Theoretical study on nonlinear optical properties of N-(6-hydroxyhexyl)-5-nitroazophenyl carbazole

摘要： The first-, second- and third-order nonlinear optical properties of N-(6-hydroxyhexyl)-5-nitroazophenyl carbazole in gas phase employing sum-over-states (SOS) method have been calculated for the first time. The ground state molecular structure of N-(6-hydroxyhexyl)-5-nitroazophenyl carbazole was obtained by the geometrical optimizations based on the B3LYP/6-31+G(d) level. The energy of excited states and transition dipole moments between different excited states were obtained by using the time-dependent density functional theory (TDDFT) based on the CAM-B3LYP/Sadlej POL level. Charge transfer during electron excitation was analyzed based on hole and electron distributions. Our calculations showed that the N-(6-hydroxyhexyl)-5-nitroazophenyl carbazole has good nonlinear optical properties and its nonlinear optical properties arise from charge-transfer excitation and local excitation but charge transfer plays the leading role.