高等学校化学学报

高等学校化学学报 ›› 1995, Vol. 16 ›› Issue (3): 413.

• 论文 • 上一篇    下一篇

C60CH2结构和电子光谱的理论研究

滕启文1, 封继康1, 孙家钟2   

  1. 1. 吉林大学化学系, 长春 130023;
    2. 吉林大学理论化学研究所, 长春 130023
  • 收稿日期:1994-04-06 修回日期:1994-07-14 出版日期:1995-03-24 发布日期:1995-03-24
  • 通讯作者: 封继康
  • 作者简介:滕启文,女,32岁,博士,副教授.
  • 基金资助:

    国家自然科学基金;分子光谱与分子结构开放实验室资助

A Theoretical Study of the Structure and Electronic spectra of C60CH2

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

  1. 1. Department of Chemistry, Jilin University, Changchun 130023;
    2. Institute of Theorelical Chemistry, Jilin University, Changchun 130023
  • Received:1994-04-06 Revised:1994-07-14 Online:1995-03-24 Published:1995-03-24

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摘要： 用INDO系列方法研究C60CH2的两种结构:CH2加在两个六元环之间的键上为C2v构型;CH2加在一个五元环和一个六元环之间的键上为Cs构型。计算表明,从总能量和LUMO-HOMO能级差看,G60CH2的稳定结构应是C2v构型;该C2v异构体有类环丙烷结构(C15─C30)桥键键长为0.1556nm,键序等于0.8663),其电子光谱计算结果与实验值符合较好。

关键词: C60CH2(C2v), C60CH2(Cs), 电子光谱

Abstract: The INDO series methods are used to study the two structures of C60CH2:one is of C2v geometry with a bridging CH2 across the bond between two fused six-membered rings in C60;another is Cs geometry with a bridging CH2 across the bond shared by a five-and a six-membered rings. From the calculated results,including total energy,LUMO-HOMO energy gap,the most stable isomer of C60CH2 should be tlie C2v geornetry. Our calculations also find that this C2v isomer has a cyclopropane-like structure(bridging C15─C30 bond length is 0.1556 nm, the bond-order is equal to 0.8663).The calculated result of electronic spectrum of the C2v geomety is in good accordance with experimental result.

Key words: C60CH2(C2v), C60CH2(Cs), Electronic spectrum

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