- Turkish Journal of Chemistry
- Vol: 38 Issue: 6
- Nature of second-order nonlinear optical response in phthalocyanine derivatives: a density functiona...
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 : 11 | Download : 5
Publication Date : 9999-12-31
Article Type : Makaleler
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 (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