Theoretical investigations on N2H5N5/PDO cocrystal via a first-principles study

IF 1.9 4区 化学 Q2 CHEMISTRY, ORGANIC
Zhipeng Chen, Junqi Wang, Qingshan Xie, Chen Yang, Changlin Zhou
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引用次数: 0

Abstract

The exploration of cyclo-N5ˉ-based energetic cocrystals represents a noteworthy avenue within pentazolate chemistry, focusing on leveraging cocrystallization to enhance stability. Recently, a novel cocrystal explosive, N2H5N5/PDO, was developed by combining N2H5N5 with pyrazine 1,4-dioxide (PDO), exhibiting promising detonation characteristics and reduced sensitivity. This study endeavors to elucidate how the structure and noncovalent interactions impact the performance of N2H5N5/PDO through a first-principles investigation. The results indicate that the enhanced hydrogen bonding and wave-like crystal packing structure within the cocrystal effectively bolster its stability compared to N2H5N5. The N···H and O···H interactions, in conjunction with π–π interactions, emerge as critical elements driving cocrystal formation. Compared to the pure N2H5N5, the detonation performance of the cocrystal exhibits a slight decline, albeit with a noticeable reduction in sensitivity.

通过第一原理研究对 N2H5N5/PDO 共晶体进行理论探索
对基于环 N5ˉ的高能共晶体的探索是五氮杂环化学中一个值得关注的领域,其重点是利用共晶化提高稳定性。最近,通过将 N2H5N5 与 1,4-二氧化吡嗪(PDO)结合,开发出一种新型共晶炸药 N2H5N5/PDO,显示出良好的引爆特性并降低了灵敏度。本研究试图通过第一原理研究,阐明结构和非共价相互作用如何影响 N2H5N5/PDO 的性能。结果表明,与 N2H5N5 相比,共晶体内增强的氢键和波状晶体堆积结构有效地提高了其稳定性。N--H和O--H相互作用以及π-π相互作用是驱动共晶体形成的关键因素。与纯 N2H5N5 相比,共晶体的引爆性能略有下降,但灵敏度明显降低。
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来源期刊
CiteScore
3.60
自引率
11.10%
发文量
161
审稿时长
2.3 months
期刊介绍: The Journal of Physical Organic Chemistry is the foremost international journal devoted to the relationship between molecular structure and chemical reactivity in organic systems. It publishes Research Articles, Reviews and Mini Reviews based on research striving to understand the principles governing chemical structures in relation to activity and transformation with physical and mathematical rigor, using results derived from experimental and computational methods. Physical Organic Chemistry is a central and fundamental field with multiple applications in fields such as molecular recognition, supramolecular chemistry, catalysis, photochemistry, biological and material sciences, nanotechnology and surface science.
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