Acta Chimica Sinica ›› 2004, Vol. 62 ›› Issue (16): 1561-1564. Previous Articles     Next Articles

富勒烯C60硫桥键联四硫富瓦烯衍生物的理论研究

吕梅香, 曾和平, 谢彦, 王婷婷, 霍延平   

  1. 华南师范大学化学系, 广州, 510631
  • 投稿日期:2003-11-19 修回日期:2004-04-07 发布日期:2014-02-17
  • 通讯作者: zenghp@scnu.edu.cn
  • 作者简介:曾和平:E-mail:zenghp@scnu.edu.cn
  • 基金资助:
    国家自然科学基金(No.20231020)、广东省自然科学基金(No.36585)重点资助项目.

Theoretical Study of the [60]Fullerene Sulfur-bridge Covalent Bond Linked Tetrathiafulvalene Derivatives

LÜ Mei-Xiang, ZENG He-Ping, XIE Yan, WANG Ting-Ting, HUO Yan-Ping   

  1. Department of Chemistry, South China Normal University, Guangzhou 510631
  • Received:2003-11-19 Revised:2004-04-07 Published:2014-02-17

The geometry and electronic structure of [60]fullerene sulfur-bridge covalent bond linked tetrathiafulvalene derivatives and [60]fullerene covalent bond linked tetrathiafulvalene derivatives have been calculated by AM1 method.The geometry conformation indicates that C60 has been half-packed by the curved TTF (tetrathiafulvalene) derivatives.Their electronic structures point out that they belong to D-A systems.Their special conformations are probably determined by the flexible C—S bond.It is found that the electron clouds on unoccupied frontier orbitals mainly come from the contribution of C60 moiety, which means that C60 moiety can still accept electrons, while the electron clouds on occupied frontier orbitals mainly concentrate on the TTF addend.A long lived charge-separation states may occur in the [60]fullerene sulfur-bridge covalent bond linked tetrathiafulvalene derivatives when it is excited.

Key words: [60]fullerene sulfur-bridge bond covalent linked tetrathiafulvalene derivative, AM1, geometry conformation, electronic structure