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四硝基二(叠氮乙酰基)六氮杂异伍兹烷(TNDAIW)的可能构型及其性质的理论研究 被引量:3

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摘要 四硝基二(叠氮乙酰基)六氮杂异伍兹烷(TNDAIW)是一种新型的多氮杂、多环、笼形、多叠氮基的硝胺炸药,该炸药由本实验室合成.文中采用了AM1和PM3半经验量子化学方法对TNDAIW所有的可能构型进行优化.结果显示,TNDAIW的构型比六硝基六氮杂异伍兹烷(CL-20)的晶体结构复杂.然后,在HF/6-31G(d)理论水平上对D型TNDAIW的AM1和PM3能量最低的构型进行了研究.根据N-NO2键的键长预测具有优化的可能构型的D-TNDAIW比ε-CL-20要稳定.可能构型DA-TNDAIW和DP-TNDAIW的撞击和冲击感度预计比ε-CL-20的低.因此,具有预测构型的TNDAIW将是很有希望的高能能量密度的炸药.
出处 《中国科学(B辑)》 CSCD 北大核心 2004年第4期300-304,共5页 Science in China(Series B)
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