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

利用AM1方法计算多种酞菁不对称取代物的电子结构与非线性光学特性，并探讨它们之间的关系。结果表明偶极矩μ，能级差△E~D~A，电荷转移△Q~D~A与二阶非线性光学系数β之间都存在一定的规律性，其中μ与β和△E~D~A与β之间的关系较为明显，并有相似趋势。

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

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.