摘要
用INDO系列方法研究了C60的烷氧基衍生物C67H6O2的结构．结果表明，［6，6］，［6，5］两种异构体都具有Cs对称性，前者比后者稳定（能量低0．9V）．以优化构型为基础，计算两种加成产物的UV谱，计算所得[6，6]异构体的特征吸收与实验值相符，同时对［6，5］异构体的UV谱进行理论预测，对电子跃迁进行了理论指认，并讨论了光谱的红移问题．
The INDO series methods have been used to study the structures for the two kinds of isomers which are [6, 6] and [6, 5]-addition of C67H6O2. It is indicated that both of them have Cs symmetry and the total energy of the former isomer is 0.9eV lower than that of the later. The electronic spectra for both isomers have been calculated based on the optimized geometries and the reason for red--shift of the spectra has been discussed.
出处
《南开大学学报（自然科学版）》
CAS
CSCD
北大核心
1997年第4期88-91,共4页
Acta Scientiarum Naturalium Universitatis Nankaiensis
基金
国家自然科学基金
