C40H2各种可能异构体稳定性的理论研究

采用AM1和PM3两种半经验方法,对D_5d对称性的C₄₀及C₄₀H₂所有可能异构体的几何构型进行了非限制对称性全优化,得到51种稳定异构体,在此基础上研究了氢的加成反应规律及本体C₄₀和最稳定及最不稳定C₄₀H₂异构体的红外光谱,讨论了影响C₄₀(D_5d)氢加成异构体稳定性及加成位置选择性的三种主要因素:(1)C₄₀本体几何结构;(2)共轭效应;(3)电荷分布影响.

Theoretical Studies on the Stabilities of All Possible C40H2 Isomers

The electronic structures of all possible C 40 H 2 isomers and C 40 based on D 5d symmetry have been calculated with no symmetry constraints at the AM1 and PM3 semiempirical molecular orbital levels. Some rules on addition of H 2 to C 40 are predicted from the calculations of 51 isomers. Three sorts of main influence factors on isomers stabilities and adding positions, namely, (1) geometric structure of C 40 , (2) conjugative effect and (3) charge population, are discussed.