Density functional theory study of pure octupolar porphyrazines with second-order nonlinear optical activity

作者：Zhao Luyang; Chen Chao; Li Zimeng; Qi Dongdong; Jiang Jianzhuang^*

来源：Journal of Porphyrins and Phthalocyanines, 2014, 18(8-9): 715-720.

DOI：10.1142/S1088424614500539

• octupole
• density functional theory
• triptycene
• porphyrazine
• nonlinear optics

Delicately designed pure octupolar molecular compounds, tetra(triptycene)porphyrazine and its skeleton expanded derivatives have been studied on the basis of density functional theory. The pure octupolar contribution with better isotropy to the second-order nonlinear optical response for these compounds is revealed, with further investigation to the molecular size effects, as well as peripheral polarized substituent influences to the nonlinear optical response.

• 出版日期2014-9
• 单位牡丹江师范学院; 北京科技大学