Ab initio Investigation of the Rearrangement Between the Isomers of C36 Fullerene Derivative(C36OH)+──Intramolecular OH shift

Abstract

Abstract: The mechanism of the rearrangement between the isomers of (C₃₆OH)⁺, 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 (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 C₃₆ (OH)₂ isomers.

Key words: Ab initio, Fullerene derivative (C₃₆OH)⁺, Rearrangement mechanism

CLC Number:

O641

TrendMD:

XU Xiu Fang, YANG Zuo Yin, WANG Gui Chang, SHANG Zhen Feng, WU Ben Xiang, PAN Yin Ming, ZHAO Xue Zhuang. Ab initio Investigation of the Rearrangement Between the Isomers of C₃₆ Fullerene Derivative(C₃₆OH)⁺──Intramolecular OH shift[J]. Chem. J. Chinese Universities, 2003, 24(4): 682.

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Ab initio Investigation of the Rearrangement Between the Isomers of C₃₆ Fullerene Derivative(C₃₆OH)⁺──Intramolecular OH shift

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