Ab initio investigation of the rearrangement between the isomers of C-36 fullerene derivative (C36OH)(+) - Intramolecular OH-shift

作者：Xu XF; Yang ZY; Wang GC; Shang ZF; Wu BX; Pan YM; Zhao XZ^*

来源：Chemical Journal of Chinese Universities, 2003, 24(4): 682-685.

• ab initio
• fullerene derivative (C36OH)(+)
• rearrangement mechanism

The mechanism of the rearrangement between the-isomers of (C36OH)(+), one of C-36 fullerene derivatives, has been by ab initio calculation at HF/STO-3G level. The result shows that isomer been investigated mer 2 is thermodynamically the most stable, and kinetically it is much easier to convert isomers 1 and 3 into 2 than to convert into 1 and 3 judging from the calculated energy barriers. On the other hand, the distribution of the charges on: the cage. of the (C36OH)(+) 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.

• 出版日期2003-4
• 单位南开大学