| HC60CH2C6H5的结构及光谱的理论研究 |
| |
| 引用本文： | 陈中方,唐敖庆.HC60CH2C6H5的结构及光谱的理论研究[J].高等学校化学学报,1997,18(8):1346-1349. |
| |
| 作者姓名： | 陈中方 唐敖庆 |
| |
| 作者单位： | [1]南开大学化学系 [2]吉林大学理论化学研究所 |
| |
| 摘 要： | 用ＩＮＤＯ系列方法研究了由Ｃ６０＾２－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。
|
| 关 键 词： | UV光谱 INDO 富勒烯 碳60衍生物 结构 |
Quantum Chemical Studies on the Structures and Spectra for the Addition Product HC_(60)CH_2C_6H_5 |
| |
| CHEN Zhong-Fang,TENG Qi-Wen,WU Shi,PAN Yin-Ming,ZHAO Xue-Zhuang.Quantum Chemical Studies on the Structures and Spectra for the Addition Product HC_(60)CH_2C_6H_5[J].Chemical Research In Chinese Universities,1997,18(8):1346-1349. |
| |
| Authors: | CHEN Zhong-Fang TENG Qi-Wen WU Shi PAN Yin-Ming ZHAO Xue-Zhuang |
| |
| Abstract: | 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. |
| |
| Keywords: | HC_(60)CH_2C_6H_5 UV spectra INDO |
| 本文献已被 CNKI 维普 等数据库收录！ |
|
