C_2H_5C_（60）H的加成产物的结构和光谱性质的量子化学研究

Quantum Chemical Studies on the Structures and Spectra for the Addition Product C_2H_5C_(60)H

用ＩＮＤＯ系列方法对Ｃ_２Ｈ_５Ｃ_（６０）Ｈ的１，２－加成和１，４－加成两种产物异构体的结构进行了理论研究，结果表明１，２－Ｃ_２Ｈ_５Ｃ_（６０）Ｈ具有Ｃｓ对称性，１，４－Ｃ２Ｈ５Ｃ６０Ｈ没有任何对称性，１，２－Ｃ_２Ｈ_５Ｃ_（６０）Ｈ的总能量比１，４－Ｃ_２Ｈ_５Ｃ_（６０）Ｈ的低。以此优化构型为基础，计算了两种产物异构体的电子吸收光谱，讨论了其光谱红移的原因，同时对产物的ＮＭＲ谱进行了探讨。

The INDO series of methods have been used to study the structures for two kinds of isomers, which are 1,2-addition and 1,4-addition of the product C2H5C60H. It is indicated that 1,2-C2H5C60H has the Cs symmetry, but 1,4-C2H5C60H has no symmetries, furthermore the total energy of 1,2-C2H5C60H isomer is lower than that of 1,4-C2H5C60H. The electronic spectra for both the isomers have been calculated based on the optimized geometries and the reason for the red-shift of the spectra has been discussed. Meanwhile the NMR spectra of both the isomers have been explored.