摘要
用INDO系列方法对双笼氧化物C_(120)O进行了理论研究,结果表明:双笼氧化物C_(120)O的形成缓解了C_(60)O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_(120)O可发生分解生成新的化合物.C_(120)O的电子光谱与母体分子C_(60)相似.
The double cages oxide C120O was investigated by INDO series methods, the results suggested that: the formation of C120O reduced the angle constraint at the three - membered ring of epoxide in C60O and the furane ring connected the two C60 cages together. The direct connection of the two C60 cages rendered the two cages interact weakly to each other, however, the two cages still behaved with certain independence to each other. C120O could discompose to new compounds. The electronic spectra of C120O were analogous to those of parent C60.
出处
《化学学报》
SCIE
CAS
CSCD
北大核心
1998年第10期960-967,共8页
Acta Chimica Sinica
基金
国家自然科学基金(29890210)
国家教委博士点专项基金资助项目
