College of Chemistry and Chemical Engineering, Chongqing Universtiy, Chongqing, China.
J Mol Model. 2012 Oct;18(10):4729-38. doi: 10.1007/s00894-012-1473-5. Epub 2012 Jun 3.
There is usually a contradiction between increasing energy densities and reducing sensitivities of explosives. The explosives with both high energy densities and low sensitivities, or the so-called insensitive high explosives (IHEs), are desirable in most cases. It seems from applied explosives that amino groups are advantageous to IHE but the amount of amino groups contained IHEs is very limited. To make this clear, we present systemic examinations of the effects on the two properties stressed in IHEs after introducing amino groups to different molecular skeletons. As a result, the amino groups on resonant sites to nitro groups in conjugated systems can improve distinctly sensitivities and change energy densities in terms of oxygen balance; while the amino groups in unconjugated systems can hardly increase energy densities and usually cause increased sensitivities. It agrees well with a fact that almost all the molecules of applied amino group contained explosives possess conjugated skeletons. We therefore confirm that if amino groups are introduced resonantly to a nitro group in a conjugated system and the introduction improves OB, they are advantageous to IHEs.
通常情况下,能量密度的增加与爆炸物敏感度的降低之间存在矛盾。在大多数情况下,高能量密度和低敏感度的爆炸物,或者所谓的钝感高能炸药(IHE)是人们所期望的。从应用炸药来看,氨基有利于 IHE,但含氨基的 IHE 数量非常有限。为了说明这一点,我们系统地研究了向不同分子骨架中引入氨基后对 IHE 中强调的两种性质的影响。结果表明,共轭体系中硝基基团的共振氨基可以显著提高敏感度,并根据氧平衡改变能量密度;而在非共轭体系中的氨基几乎不能增加能量密度,通常会导致敏感度增加。这与一个事实相符,即几乎所有应用的含氨基爆炸物分子都具有共轭骨架。因此,我们可以确认,如果氨基共振引入到共轭体系中的硝基基团中,并且引入可以改善 OB,那么它们对 IHE 是有利的。