Nature of second-order nonlinear optical response in phthalocyanine derivatives: A density functional theory study

Abstract

Density functional theory was employed to investigate a series of phthalocyanine derivatives, discovering the limitation when the expansion of the conjugated system was employed to improve the hyper-Rayleigh scattering response coefficient. Furthermore, an unusually C∞v-type octupolar population was found by electrostatic potential analysis. In addition, the dynamic and static hyper-Rayleigh scattering responses (βHRS) were simulated using the coupled perturbed density functional theory, showing an increasing dynamic βHRS value along with an increase in incident light energy.