CH3N3与C60(NCH3)2作用生成三氮杂富勒烯衍生物的反应机理

利用AM1半经验算法和密度泛函理论, 研究了CH3N3进攻C60(NCH3)2生成三氮杂富勒烯衍生物C60(NCH3)3的反应机理及区域选择性. 计算结果表明, CH3N3加成在C60(NCH3)2的两个不同位置的5/6单键上的反应均遵循分步机理. 反应途径上都存在3个过渡态和3个中间体. 从整个反应活化能、表观活化能以及速控步活化能来看, 生成稳定产物的反应并不占优势.

Theoretical study on the reaction mechanism of synthesizing trisazafulleroids with methyl azide to C60(NCH3)2

two possible modes for the reaction of methyl azide(CH3N3) with azafulleroid (C60(NCH3)2) to yield trisazafulleroids (C60(NCH3)3) have been studied by using the semi-empirical method AM1 and density functional methods. The results of calculation analyses show that the reactions take place at the 5/6 single bond of the C60(NCH3)2 and follow a stepwise mechanism. Three intermediates and three transition states are found in both of the two reaction processes. In the view of their energy barriers in the rate-controlling steps, interaction energies and the apparent active energies, the reaction giving rise to more stable product may not be advantaged.