Acta Chimica Sinica ›› 2003, Vol. 61 ›› Issue (12): 1911-1915. Previous Articles     Next Articles

Original Articles

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
  • 出版日期:2003-12-15 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
  • Online:2003-12-15 Published:2003-12-15

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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