Title of article
Nature of second-order nonlinear optical response in phthalocyanine derivatives: a density functional theory study
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
From page
1046
To page
1055
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
Journal title
Turkish Journal of Chemistry
Journal title
Turkish Journal of Chemistry
Record number
2533413
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