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The selectivity of attacking sites and the reaction mechanisms of the bis-addition of methyl azide with its corresponding azafulleroid (C 60 NCH 3 ) have been investigated using AM1 semi-empirical and density functional methods. The whole reaction processes can be divided into two stages. The first stage is the 1,3-dipolar cycloaddition (1,3-DC) reaction of methyl azide with C ...
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