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烷基叠氮化物热解机理的AM1-MO研究 被引量:1

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摘要 用 UHF- AM1- MO方法计算研究了叠氮甲烷、叠氮乙烷、叠氮异丙烷和叠氮叔丁烷的两种热解机理 ,求得反应势能面和过渡态 ,通过反应活化能相对大小的比较 ,发现该系列化合物的热解可能是以伴随 N2 消除而发生 1,2位 H(或 - CH3 )转移的协同方式完成的 ,亦即属非同步协同反应。
出处 《火炸药学报》 CAS CSCD 2001年第3期44-46,50,共4页 Chinese Journal of Explosives & Propellants
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