高等学校化学学报

高等学校化学学报 ›› 1997, Vol. 18 ›› Issue (7): 1125.

• 论文 • 上一篇    下一篇

C60O2可能异构体的结构、电子光谱和NMR谱的理论研究

田维全2, 封继康1, 葛茂发1, 任爱民1, 李志儒1, 孙家锺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
  • 收稿日期:1996-11-26 出版日期:1997-07-24 发布日期:1997-07-24
  • 通讯作者: 封继康.
  • 作者简介:田维全, 男, 25岁, 硕士研究生.
  • 基金资助:

    国家自然科学基金;国家教育委员会博士点专项基金;吉林大学理论化学计算国家重点实验室和吉林大学超分子结构谱学开放验室资助

Theoretical Studies on the Structures and Electronic Spectra and NMR Spectra of Various Possible Isomers of C60O2

TIAN Wei-Quan2, FENG Ji-Kang GE Mao-Fa1, REN Ai-Min1, LI Zhi-Ru1, SUN Chia-Chung1   

  1. 1. Department of Chemistry, Jilin University, Changchun 130023;
    2. Institute of Theoretical Chemistry, Jilin University, Changchun 130023
  • Received:1996-11-26 Online:1997-07-24 Published:1997-07-24

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摘要： 用INDO系列方法研究C60O2可能异构体的结构,两个氧原子分别加在两个六元环相邻边或五六元环相邻边形成环氧结构,为Cs对称性,得6种可能构型. 计算表明,两个氧原子加在同一个六元环的六六元环相邻边所形成环氧结构的Cs构型最稳定,环氧处C－C键不断开,与实验结果一致. 其电子光谱计算结果亦与实验值相吻合. 这种已构型环氧结构所在六元环上的另一个C－C键有大的键序,为高活性位置,因此C60O2可能有较好的化学反应活性.

关键词: C60O2(Cs), 结构, 电子光谱, NMR谱

Abstract: Intermediate Neglect Differential Overlap (INDO) calculations were employed to study the six possible isomers of C60O2,the two oxygens were added to the edges 6-6 ring or the 5-6 ring to form an epoxide structure with C5 symmetry.The calculation results indicate that the structure of C60O2 in which the two oxygen atoms are added to the two double-bonds of the same six-membered ring to form epoxide is the most stable,and the C-Cbonds of epoxide are not broken.The calculated electronic spectra are in good agreement with recent experimental results.The C-Cbond in the hexagon of epoxide in C60O2(C5) has a large bond order with a high activity and maybe C60O2 has a high reactivity.

Key words: C60O2(Cs), Structure, Electronic spectra, 13C NMR

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