理论计算表明,由于具有较高的转换势垒和较高的直接解离能,CCNH2这个新的自由基在普通热力学条件下是一个动力学稳定性较高的物种.根据键长和单电子自旋密度分析,认为C≡C-NH2应该是这个自由基的基本价键形式,当然还存在着一点单电子的离域.在QCISD(T)/6-311++G(3df,2p)//QCISD/6-311++G(d,p)水平下使用CH4做为指示分子估计出在OK和198.15K时CCNH2自由基的自由基稳定化能分别为55.05kJ·mol-1and54.20kJ·mol-1,说明该自由基具有较高的稳定性. Theoretical calculations show that CCNH2, a new free radical under normal thermodynamic conditions, is a species with high dynamic stability due to its higher conversion barrier and higher direct dissociation energy.According to the bond length and single electron self Spin density analysis, it is considered that C≡C-NH2 should be the basic valence bond form of this radical, and of course there is a little single electron delocalization. In QCISD (T) / 6-311 ++ G (3df, 2p) / / QCISD / 6-311 ++ G (d, p), CH4 was used as an indicator to estimate the free radical stabilization of CCNH2 radicals at OK and 198.15 K, respectively, at 55.05 kJ · mol -1 and 54.20 kJ · mol-1, indicating that the free radicals with high stability.