C_(60)的一些氨基酸衍生物结构、光谱的理论研究

Theoretical Study on the Structure and UV Spectra of Some Ammo Acid Derivatives of C_(60)

用INDO/2系列方法研究了C_(60)与氨基酸加成产物的结构和UV谱,表明两种加成产物异构体——[6.6]闭环和[6.5]闭环异构体,均具有Cs对称性,且[6.6]闭环异构体具有更低的生成热,因而更稳定.以优化构型为基础,计算了化合物的UV谱,与实验值一致,同时对电子跃迁进行理论指认,讨论了产物UV谱带红移的原因.

The structures and UV spectra of both 5/6 and 6/6 isomers for the amino acid derivatives of C60 have been investigated by the series of INDO methods. It is illustrated that the adductive products - [6.6] and [6.5] closed isomers both have CS symmetries and the energy of [6.6]- closed isomer is lower than that of the [6.5]- closed isomer thus it is more stable. Using the optimized geometry, the UV spectra of both isomers have been calculated and which are in agreement with the experimental results. Meanwhile the theoretical assignment for the electronic transition has been performed and the red - shift of the UV spectra has been rationalized.