奥克托今和黑索今的解聚单体CH_2NNO_2与水反应机理的进一步研究

The Mechanism of Deploymerization Monormer CH_2NNO_2 of Octogen and Hexogen

用密度泛函理论(DFT)B3LYP/cc-PVDZ方法对奥克托今和黑索今的早期解聚单体CH2NNO2在水作催化剂的条件下的分解反应机理进行了进一步的研究,方程式如下:CH2NNO2+H2O→N2O+HCHO+H2O,并对此反应的反应物、过渡态、中间体、产物的电荷、振动频率、键长进行了分析。分析结果对进一步了解硝胺炸药的详细分解机理、深入研究硝胺炸药的性质都具有重要的指导意义。

A density functional theory （DFT） B3LYP/cc-PVDZ study of the decomposition mechanism of CHaNNO2 which is the initial decomposition monoease of Oetogen and Hexogen by catalysis of H2O： CH2NNO2＋ H2O→＋N2O ＋HCHO ＋H2O. The charges, vibrational frequency and bond length are calculated for the reactants, transition states, intermediate and products. These results may be further employed in the study of properties of nitramine compounds.