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含能材料  2010 

N-甲基-N'-甲氧基偶氮-N-氧化物结构和性能的理论研究

DOI: 10.3969/j.issn.1006-9941.2010.03.002

Keywords: 物理化学,甲氧基偶氮-N-氧化物,结构,性能,热分解机理

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Abstract:

基于密度泛函理论研究了N-甲基-N'-甲氧基偶氮-N-氧化物(MMDO)的结构、生成焓、密度和热分解机理,同时对其硝胺异构体二甲基硝胺(DMNA)进行了对比研究。结果表明:MMDO的Z式构型比E式构型稳定性更好,为主要存在形式;两种构型之间的异构化能垒高于热分解能垒,在热分解的条件下不会发生Z-E异构化反应;Z-MMDO的生成焓(42.50kJ·mol-1)明显高于其硝胺异构体DMNA(-12.74kJ·mol-1),热稳定性也好于DMNA,但密度(1.331g·cm-3)略低于后者(1.363g·cm-3);CH3O—N和CH3—O断裂为MMDO的两条竞争热分解途径。

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