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化学学报
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化学学报 ›› 2003, Vol. 61 ›› Issue (12): 1911-1915. 上一篇    下一篇

研究论文

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

张钢;周新;刘智;封继康;薄志山   

  1. 吉林大学理论化学研究所;吉林大学化学院;中国科学院化学研究所
  • 发布日期:2003-12-15

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

Zhang Gang;Zhou Xin;Liu Zhi;Feng Jikang;Bo Zhishan   

  1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry;Department of Chemistry, Jilin University;Institute of Chemistry, Chinese Academy of Sciences
  • Published:2003-12-15

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被引次数

28 | 1

用半径经验AM1和MP3方法研究了内含C_(60)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48.23 * 10~(-34) - 65.15 * 10~(-34) esu，将是一种有很好应用前景的非线性光学材料。

关键词: 卟啉, 锌化合物, 电子光谱学, 极化率, 非线性光学, 光学材料

The equilibrium geometry of cyclic dimer of zinc porphyrin containing Qb 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 * 10~(-34) to 65.15 * 10~(-34) esu. The supramolecule would potentially be employed as a kind of nonlinear optical material.

Key words: PORPHYRIN, ZINC COMPOUNDS, ELECTRON SPECTROSCOPY, POLARIZABILITIES, NON LINEAR OPTICS, OPTICAL MATERIAL

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