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化学学报
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化学学报 ›› 1998, Vol. 56 ›› Issue (10): 960-967. 上一篇    下一篇

研究论文

C~1~2~0O的分子结构和光谱性质的理论研究

田维全;封继康;葛茂发;任爱民;孙秀云;黄旭日;李志儒   

  1. 吉林大学.长春(130023);理论化学计算国家重点实验室;吉林大学超分子结构 及谱学开放实验室
  • 发布日期:1998-10-15

Theeoretical study on the structure and spectra of C~1~2~0O

Tian Weiquan;Feng Jikang;Ge Maofa;Ren Aimin;Sun Xiuyun;Huang Xuri;Li Zhiru   

  1. Jilin Univ..Changchun(130023)
  • Published:1998-10-15

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用INDO系列方法对双笼氧化物C~1~2~0O进行了理论研究,结果表明:双笼氧化物C~1~2~0O的形成缓解了C~6~0O中环氧三元环的角张力,并形成了呋喃型五元环将两碳笼连接在一起。两碳笼的直接键连使两笼距离较近,有较弱的相互作用,但仍各自表现一定的独立性,C~1~2~0O可发生分解生成新的化合物,C~1~2~0O的电子光谱与母体分子C~6~0相似。

关键词: C~1~2~0O, 双笼氧化物, 光谱特性, 分子结构, 电子光谱学, 富勒烯, 笼状结构, 国家教委高等学校博士学科点专项科研基金

The double cages oxide C~1~2~0O was investigated by INDO series methods, the results suggested that: the formation of C~1~2~0O reduced the angle constraint at the three-membered ring of epoxide in C~6~0O and the furane ring connected the two C~6~0 cages together. The direct connection of the two C~6~0 cages rendered the two cages interact weakly to each other, however, the two cages still behaved with certain independence to each other. C~1~2~0O could discompose to new compounds. the electronic spectra of C~1~2~0O were analogous to those of parent C~6~0.

Key words: SPECTRAL CHARACTERISTICS, MOLECULAR STRUCTURE, ELECTRON SPECTROSCOPY, FULLERENES, CAGE STRUCTURE

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