高等学校化学学报

高等学校化学学报 ›› 1999, Vol. 20 ›› Issue (5): 762.

• 论文 • 上一篇    下一篇

C70O2可能异构体的结构和电子光谱的理论研究

夏树伟1, 尚贞峰1, 陈中方1, 陈兰1, 潘荫明1, 赵学庄1, 唐敖庆2, 封继康2   

  1. 1. 南开大学化学系, 天津 300071;
    2. 吉林大学理论化学研究所, 长春 130023
  • 出版日期:1999-05-24 发布日期:1999-05-24
  • 通讯作者: 赵学庄
  • 作者简介:夏树伟,女,29岁,博士研究生.
  • 基金资助:

    国家自然科学基金(批准号:29773022)资助课题

Theoretical Studies on the Structures and Electronic Spectra of Various Possible Isomers of C70O2

XIA Shu-Wei1, SHANG Zhen-Feng1, CHEN Zhong-Fang1, CHEN Lan1, PAN Yin-Ming1, ZHAO Xue-Zhuang1, TANG Ao-Qing2, FENG Ji-Kang2   

  1. 1. Department of Chemistry, Nankai University, Tianjin, 300071;
    2. Institute of Theoretical Chemistry, Jilin University, Changchun, 130023
  • Online:1999-05-24 Published:1999-05-24

PDF (PC)

摘要： 用AM1、PM3及INDO系列方法研究了C70O2可能异构体的结构和稳定性.在C70O稳定构型的基础上,考察了C70O2的45种异构体.结果表明,两个O原子加在碳球极端处同一个六元环内不等价的6/6键上形成环氧结构的构型最稳定.在优化构型的基础上,进行电子光谱计算,并与C70和C70O进行了比较.

关键词: AM1, PM3, INDO, C70O2, 电子光谱

Abstract: Various possible isomers of C70O2were studied by using AM1, PM3 and INDO methods. Forty five isomers of C70O2were investigated on the basis of the most stable structure of C70O . The calculated results indicate that the structure of C70O2in which the two oxygen atoms are added to the two different 66 bonds of the same six membered ring to form epoxide at the pole of C70is the most stable. The differences of energy between the isomers of C70O2in which the two oxygen atoms are added to α, α; α, β; β, β bonds and the one in which the two oxygen atoms are added to α, γ; α, ε; β, γ; β, ε bonds are about 60-80 kJ/mol. The former is more stable than the latter. By using the optimized geometries, the electronic spectra of C70O2were calculated by INDO/CI and compared with those of C70and C70O.

Key words: AM1, PM3, INDO, C70O2, Electronic spectra

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