C70O2可能异构体的结构和电子光谱的理论研究

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.

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

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.