Abstract
We report a computational work on the electronic structure and derivatization of (#1911)C64. By means of computations based on density functional theory, we find that (#1911)C64 in states of closed-shell singlet (CS), open-shell singlet (OS), and triplet are iso-energetic with an energy difference less than 0.1 kcal mol(-1). The regioselective chlorine additions on CS, OS, and triplet C64 are studied, and the formation of experimentally observed C64Cl4 and C64Cl8 have been successfully elucidated for the first time. In addition, the dechlorination processes of formed chlorofullerenes are also explored. In contrast to the radical Cl addition, the reverse reaction is a themolysis process, and the decomposition sequence is proved to be simply determined by the C-Cl bond length.
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