内含C_(60)的环状卟啉锌双体超分子的结构、电子光谱及三阶非线性光学性质的理论研究  

Theoretical Study on the Structure,Spectrum and Third-order Nonlinear Optical Property of Cyclic Dimer of Zinc Porphyrin Containing C_(60)

作　　者：张钢[1] 周新[1] 刘智[2] 封继康[1] 薄志山[3] 

机构地区：[1]吉林大学理论化学研究所理论化学计算国家重点实验室,长春130023 [2]吉林大学化学院,长春130023 [3]中国科学院化学研究所,北京100080

出　　处：《化学学报》2003年第12期1911-1915,共5页Acta Chimica Sinica

基　　金：国家自然科学基金 (No.2 0 2 730 2 3);吉林大学超分子结构与材料教育部重点实验室资助项目

摘　　要：用半经验AM1和PM3方法研究了内含C60 的环状卟啉锌双体的稳定几何构型 .用ZINDO SOS方法对分子的电子光谱 ,三阶非线性极化率进行了计算 .该分子在不同的外场频率下 ,三阶非线性极化率为 48.2 3× 10 -3 4 ～ 65 .15× 10 -3 4 esu 。The equilibrium geometry of cyclic dimer of zinc porphyrin containing C-60 has been studied by semi-empirical AMI and PM3 methods. The electronic spectrum and the third-order nonlinear polarizability of this supramolecule were examined by ZINDO-SOS method. At different external field frequencies, the range of calculated third-order nonlinear polarizability is from 48.23 x 10(-34) to 65.15 x 10(-34) esu. The supramolecule would potentially be employed as a kind of nonlinear optical material.

关 键 词：C60 环状卟啉锌双体 超分子 几何构型 电子光谱 三阶非线性极化率 碳笼化学 电子结构 

分 类 号：O621.13[理学—有机化学]