关键词: 电子结构, 动力学研究, AM1方法, 伯硝胺, 酸解反应

The geometries and electronic structures of the primary nitramines (RNHNO~2, R=Me, Et, Pr^i, Bu^t and CH~2CO~2H) have been fully optimized by SCF-MO AM1 method. The transition states and activation energies of fifteen acid-catalysed decomposition reactions of the primary nitramines have been calculated . Based on the analysis of static structures and dynamic characters, it was found that electron-donation by R favours the acid-catalysed decomposition, the relative rates are: R=Bu^t＞Pr^i＞Et＞Me＞CH~2CO~2H; the solvation effect reduces the activation energies of protonation processes of title compounds, and favours the acid-catalysed decomposition.

Key words: ELECTRONIC STRUCTURE, KINETIC STUDY, AM1 METHOD