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

Authors : Chiming WANG, Chao CHEN, Qingqi ZHANG, Dongdong QI, Jianzhuang JIANG

Pages : 1046-1055

Doi:10.3906/kim-1406-39

View : 17 | Download : 8

Publication Date : 0000-00-00

Article Type : Research Paper

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\infty v-type octupolar population was found by electrostatic potential analysis. In addition, the dynamic and static hyper-Rayleigh scattering responses insert ignore into journalissuearticles values(bHRS); were simulated using the coupled perturbed density functional theory, showing an increasing dynamic bHRS value along with an increase in incident light energy.
Keywords : Phthalocyanine, DFT, second order NLO, dipolar moment, octupolar moment