异构体C_(36)O的结构及其相对稳定性的理论研究

The Theoretical Studies on the Structures and Relative Stability of Isomers of C_(36)O

用 ab initio方法和 HF/STO-3 G基组对 Fullerenes的环氧衍生物 C36 O所有可能的异构体进行非对称性限制下的结构优化 ,结合 HF/6-3 1 G水平上的单点能计算 ,确定其相对稳定性 ,得到等能量异构体的结构 .张力分析的结果表明 ,C— O—C形成的三元环氧桥显著地削弱作用点附近 C原子上所释放的张力 ,决定环氧位置选择性的关键因素不是碳笼上 C原子的张力 .

All of the isomers, C 36O, have been optimized under the conditions of unrestrictive symmetries with the ab initio calculations and the HF/STO-3G base sets. The results of the total energies (HF/6-31G) suggest that there are iso-energy and most stable isomers formed on C 6v or D 2d symmetrical cages of C 36. The strain analyses show that the relative stability of these isomers are not corresponding with the strains released in their cages. In comparison with C 36(OH) 2, the carbon atoms around the addition sites in C 36O have greater strains because of the three-membered ring which is composed of C-O-C. At last in this paper, the IR absorption spectroscopies of the iso-energy of the isomers have been predicted theoretically.