【摘要】 用从头算 HF/STO-3 G方法对 ( C36 OH) +的 3种异构体之间的重排机理进行了理论研究 .计算结果表明 ,异构体 2的热力学稳定性最强 ;从动力学角度考虑 ,由异构体 1和 3转化为 2比反方向转化容易得多 .结合电荷在碳笼表面的分布 ,预计动力学上最终在 C7和 C2 6位置上发生羟基加成的几率最大 ,该结论与热力学上预计的跨赤道六元环内羟基 1 ,4-加成所得到的 C36 ( OH) 2 异构体最稳定的结果一致更多还原

【Abstract】 The mechanism of the rearrangement between the isomers of (C 36 OH) +, one of C 36 fullerene derivatives, has been investigated by ab initio calculation at HF/STO 3G level. The result shows that isomer 2 is thermodynamically the most stable, and kinetically it is much easier to convert isomers 1 and 3 into 2 than to convert 2 into 1 and 3 judging from the calculated energy barriers. On the other hand, the distribution of the charges on the cage of the (C 36 OH) + isomers implies relatively more probability for the addition of OH group to the 1,4 sites in the six membered ring locating at the equatorial belt of the C 36 cage than to the other sites, which agrees with the themodynamic stability of the C 36 (OH) 2 isomers.更多还原