奥克托今和黑索今的解聚单体CH_2NNO_2与水反应的机理研究  

The Mechanism of Deploymerization Monormer CH_2NNO_2 of Octogen and Hexogen

作　　者：王群[1] 张绍文[2] 何晗[1] 周乃武[1] 王洪福[1] 

机构地区：[1]四川省绵阳师范学院,绵阳621000 [2]北京理工大学理学院,北京100081

出　　处：《广州化工》2007年第1期36-37,54,共3页GuangZhou Chemical Industry

基　　金：自然科学基金项目

摘　　要：用密度泛函理论(DFT)B3 LYP/cc-PVDZ方法对硝胺炸药的早期解聚单体CH2NNO2在水作催化剂的条件下的分解反应机理进行了研究,并对此反应的反应物、过渡态、中间体、产物的几何构型、能量、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） 133 LYP/cc - PVDZ the of the decomposition mechanism the initial decomposition monocase of nitramon by catalysis the geometries and energy of the reactants, transition states, intermediate and products were analyzed. These results may be further employed in the study of properties of nitramine compounds, which would have important instructional meaning for researching the characterization of nitramine.

关 键 词：密度泛函理论 硝胺炸药 过渡态 几何构型 

分 类 号：TQ433.4[化学工程]