### 酞菁及其不对称取代物的电子结构和非线性光学特 性的理论研究

1. 中国科学院化学研究所.北京(100080)
• 发布日期:2000-08-15

### Theoretical study on the electronic structures and non-linear optical properties of phthalocyanine and its asymmetrically substituted derivatives

Zhang Tianli;Yan Jimin

1. Inst of Chem, CAS.Beijing(100080)
• Published:2000-08-15

The electronic structures and the non-linear optical properties of some asymmetrically substituted phthalocyanines have been studied using the AM1 method. The results show that there is some regularity between the dipole moment μ, the energy difference of frontier orbital △E~D~A, charge transfer △Q~D~A and the non-linear optical coefficient β. The relationship betwecn μ and β is similar to the that between △E~D~A and β.