Acta Chimica Sinica ›› 2011, Vol. 69 ›› Issue (18): 2075-2079.     Next Articles

Full Papers

C60与铈卟啉相互作用的密度泛函理论研究

严安平,孙涛,王一波*   

  1. (贵州大学化学系 贵州省高性能计算化学重点实验室 贵阳 550025)
  • 投稿日期:2011-02-22 修回日期:2011-04-26 发布日期:2011-05-27
  • 通讯作者: 王一波 E-mail:ybw@gzu.edu.cn
  • 基金资助:

    国家自然科学基金

DFT Study on the Interaction between Fullerere and Cerium Porphrin

YAN An-Ping, SUN Tao, WANG Yi-Bo   

  1. (Department of Chemistry, Guizhou University, Key Laboratory of Guizhou High Performance Computational Chemistry, Guiyang 550025)
  • Received:2011-02-22 Revised:2011-04-26 Published:2011-05-27

The 5 different configurations of fullerene-cerium-porphyrin complexes are optimized using the Perdew-Burke-Ernzerhof (PBE) density functional theory. Judged from the geometrical criteria, C60 and cerium porphrin can form supramolecular guest-host complexes. Binding energies also confirmed this conclusion. The most likely effect of orientation is the 5:6 C—C bond of C60. In an effort to comprehend the underlying basis of this interaction, a decomposition of the interaction energies is also carried out using the extended transition state method. The results indicate that the contribution of the electrostatic energies to the total attractive energy is about 60%, it shows that electrostatic interaction is one of the main factors for stabilizing complexes. Lastly, the electron flow for complexes is studied, the results show that the guest-host interactions are also associated with a charge transfer from the cerium porphyrin moiety to the fullerene guest.