高等学校化学学报 ›› 1995, Vol. 16 ›› Issue (7): 1088.

• 论文 • 上一篇    下一篇

C60O结构和电子光谱的理论研究

封继康1, 滕启文1, 孙家钟2   

  1. 1. 吉林大学化学系, 长春, 130023;
    2. 理论化学研究所, 长春, 130023
  • 收稿日期:1994-09-27 修回日期:1995-01-21 出版日期:1995-07-24 发布日期:1995-07-24
  • 通讯作者: 封继康,男,56岁,教授,博士导师.
  • 作者简介:封继康,男,56岁,教授,博士导师.
  • 基金资助:

    国家自然科学基金吉林大学理论化学计算国家重点实验室;分子光谱与分子结构开放实验室资助

A Theoretical Study of the Structures and Electronic Spectrum of C60O

FENG Ji-Kang1, TENG Qi-Wen1, SUN Jia-Zhong2   

  1. 1. Department of Chemistry, Jilin University, Changchun, 130023;
    2. Institute of Theoretical Chemistry, Jilin University, Changchun, 130023
  • Received:1994-09-27 Revised:1995-01-21 Online:1995-07-24 Published:1995-07-24

摘要: 用INDO系列方法研究C60O的两种结构:一是桥氧加在2个六元环之间的键上为C2v,构型,另一个是桥氧加在1个五元环和1个六元环之间的键上为C3构型。计算表明,从总能量、HOMO-LUMO能级差和光谱性质看,C60O的稳定构型都应是C2v构型,该C2v异构体具有环氧结构(桥C15-C30键长为0.1518nm,键序为0.8744),其电子光谱计算结果与实验值较好地符合。

关键词: C60O(C2v), C60O(C3), 电子光谱

Abstract: The INDO series methods are used to study the two structures of C60O: one is C2v, geometry with a bridging oxygen across the bond between two fused six-membered rings in C60; the othor is C, geometry with a bridging oxygen across the bond betweena five- and a six-membered rings. From the calculated results (including total energy, HOMO-LUMO gap and the spectral character), the most stable isomer of C60O should be the C2vgeometry. Our calculations also showed that this C2visomer has an epoxide-like structure (bridging C15-C30=0. 1518 nm, bond-order=0. 8744). The calculated results of electronic spectrum of the C2vgeometry are in good accordance with experimental results.

Key words: C60O(C2v), C60O(C3), Electronic spectra

TrendMD: