Studies on the Stability about C36H2 Isomers and Selection Rules for Choosing Positions in Additive Reaction

Abstract

Abstract: By using AM1 and PM3 methods, the nonrestrictive symmetrical C₃₆ H₂ isomers based on symmetrical C₃₆ ( C_6v, C_6h and D_2d ) fullerenes have been exhaustively searched. According to the relationship between isomer stability and adding positions, we have induced three sorts of laws about H₂ choosing different places in the additive reactions.The results of the POAVanalysis show that the reactivity is forced by the intensive strains in the C₃₆ cages. On the other hand, in order to form stable compounds, the rules which guide H₂ chooses different carbon atoms are mainly determined by the conjugated effects in C₃₆ H₂ system, rather than strains released in C₃₆ cages.

Key words: C₃₆ H₂, Adding sites, Stability, Selectivity

CLC Number:

O641

TrendMD:

YANG Zuo-Yin, WANG Gui-Chang, SHANG Zhen-Feng, PAN Yin-Ming, WU Ben-Xiang, ZHAO Xue-Zhuang . Studies on the Stability about C₃₆H₂ Isomers and Selection Rules for Choosing Positions in Additive Reaction[J]. Chem. J. Chinese Universities, 2001, 22(9): 1539.

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Studies on the Stability about C₃₆H₂ Isomers and Selection Rules for Choosing Positions in Additive Reaction

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