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。
Various possible isomers of C 70 O 2 were studied by using AM1, PM3 and INDO methods. Forty five isomers of C 70 O 2 were investigated on the basis of the most stable structure of C 70 O . The calculated results indicate that the structure of C 70 O 2 in which the two oxygen atoms are added to the two different 6 6 bonds of the same six membered ring to form epoxide at the pole of C 70 is the most stable. The differences of energy between the isomers of C 70 O 2 in 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 C 70 O 2 were calculated by INDO/CI and compared with those of C 70 and C 70 O.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
1999年第5期762-767,共6页
Chemical Journal of Chinese Universities
基金
国家自然科学基金
