火炸药学报2017，Vol.40Issue(2)：79-83,5.DOI:10.14077/j.issn.1007-7812.2017.02.015
臭氧氧化偏二甲肼生成二甲基亚硝胺的量子化学计算
Quantum Chemical Calculation of Forming N-nitrosodimethylamine in the Oxidation of Unsymmetrical Dimethylhydrazine by Ozone
摘要
Abstract
Using density functional theory (DFT)-B3LYP method,the theoretical study on the correlative reaction mechanism of forming N-nitrosodimethylamine (DMNA) in the oxidation process of unsymmetrical dimethylhydrazine(UDMH)by ozone was performed.The molecular configurations of various reactants,transition states,intermediates and products were optimized.The energy analysis and tracking of reaction path were carried out.The results show that UDMH is firstly oxidized into an intermediate named 1,1-dimethyldiazene,and then the intermediate is oxidized into DMNA.The reaction heat of the two steps reaction obtained by calculated is 97.53 and 217.74 kJ/mol,respectively.The reaction is easy to carry out.According to the energy data,the probable reaction mechanism of DMNA generation can be predicted.关键词
量子化学/偏二甲肼/UDMH/臭氧/密度泛函理论/DFT/二甲基亚硝胺/DMNAKey words
quantum chemistry/unsymmetrical dimethylhydrazine/UDMH/ozone/density functional theory/DFT/N-nitrosodimethylamine/DMNA分类
军事科技引用本文复制引用
王力,姚旭,尹东光,范春华,高文亮,谭世语..臭氧氧化偏二甲肼生成二甲基亚硝胺的量子化学计算[J].火炸药学报,2017,40(2):79-83,5.基金项目
中国人民解放军总后勤部资助项目(No.CZZ12C003) （No.CZZ12C003）
