Studies on the stability about C36H2 isomers and selection rules for choosing positions in additive reaction

By using AM1 and PM3 methods, the nonrestrictive symmetrical C36H2 isomers based on symmetrical C-36 (C-6v, C-6h and D-2d) fullerenes have been exhaus tively searched. According to the relationship between isomer stability and adding positions, we have induced three sorts of laws about H-2 choosing d ifferent places in the additive reactions. The results of the POAV analysis show that the reactivity is forced by the intensive strains in the C-36 ca ges. On the other hand, in order to form stable compounds, the rules which guide H-2 chooses different carbon atoms are mainly determined by the conju gated effects in C36H2 system, rather than strains released in C-36 cages.