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

被引：1

作者：

Zhao, Luyang ^{[1
]}

Chen, Chao ^{[1
]}

Li, Zimeng ^{[2
]}

Qi, Dongdong ^{[1
]}

Jiang, Jianzhuang ^{[1
]}

机构：

[1] Univ Sci & Technol Beijing, Dept Chem, Beijing Key Lab Sci & Applicat Funct Mol & Crysta, Beijing 100083, Peoples R China

[2] Mudanjiang Normal Coll, Dept Chem, Mudanjiang 157012, Peoples R China

来源：

JOURNAL OF PORPHYRINS AND PHTHALOCYANINES | 2014年 / 18卷 / 8-9期

基金：

中国博士后科学基金; 北京市自然科学基金;

关键词：

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

D O I：

10.1142/S1088424614500539

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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.

引用

页码：715 / 720

页数：6

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