Author/Authors :
WANG, Chiming University of Science and Technology Beijing - Department of Chemistry, Beijing Key Laboratory for Science and Application of Functional Molecular and Crystalline Materials, China , CHEN, Chao University of Science and Technology Beijing - Department of Chemistry, Beijing Key Laboratory for Science and Application of Functional Molecular and Crystalline Materials, China , ZHANG, Qingqi University of Science and Technology Beijing - Department of Chemistry, Beijing Key Laboratory for Science and Application of Functional Molecular and Crystalline Materials, China , QI, Dongdong University of Science and Technology Beijing - Department of Chemistry, Beijing Key Laboratory for Science and Application of Functional Molecular and Crystalline Materials, China , JIANG, Jianzhuang University of Science and Technology Beijing - Department of Chemistry, Beijing Key Laboratory for Science and Application of Functional Molecular and Crystalline Materials, China
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.
Keywords :
Phthalocyanine , DFT , second , order NLO , dipolar moment , octupolar moment
