摘要
用INDO系列方法研究了由C制备的衍生物HC60CH2C6H5的结构和UV光谱．结果表明，六元环上的1，2-异构体具有Cs对称性，1，4-异构体具有C1对称性．以优化构型为基础，计算两种加成产物的UV光谱，表明1，2-异构体的特征吸收与实验值相符；同时，对1，4-异构体的UV光谱进行了理论预测，对电子跃迁进行了理论指认，并分析了光谱红移的原因．
The INDO series methods have been used to study the structures for the two kinds of isomers, which are 1, 2-addition and 1, 4-addition of HC60CH2C6H5. It is indicated that 1,2-HC60CH2C6H5 has Cs symmetry, while 1,4-HC60CH2C6H5 has no symmetry. Fur-thermore, the total energy of 1, 2-isomer is higher than that of 1, 4-isomer. The electronic spectra for both isomers have been calculated based on the optimized geometries and the rea-son for the red-shift of the spectra has been discussed.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
1997年第8期1346-1349,共4页
Chemical Journal of Chinese Universities
基金
国家自然科学基金
