新型含能化合物N-次甲基二-3,3-二硝基氮(杂)环丁烷的理论研究

Theoretical Study of New Energetic Compound N-methenyl-di-3,3-dinitroazetidine

在B3LYP/ 6 31G 水平下计算研究了分子几何构型、电子结构 ,并预测了该化合物的振动光谱、核磁共振谱和爆炸冲量 .研究表明 :分子中连接偕二硝基的C—N键重叠集居数较小、键长较长 ,可能是优先发生的主要热解引发键 .与HMX相比该化合物的爆炸冲量略高 ,可能是一种新型的含能材料 .

B3LYP/6-31G~* level has been employed to investigate the molecular geometry, electronic structures of the N-methenyl-di-3,3-dinitroazetidine. Vibration spectra, nuclear magnetic resonance spectra and explosion impulse have been predicted. The results show that C—N bonds connecting with gemel-dinitro-groups have relatively smaller overlap population and longer bond lengths. They are probally the predominant initiating bonds in the reaction of thermolysis. The explosion impulse of the N-methenyl-di-3,3-dinitroazetidine is slightly higher than HMX’s. This compound is probably a new energetic material.