Molecular design and energetic properties of 4H, 8H difurazano [3,4-b; 3′, 4′-e] pyrazine derivatives

IF 16.4 1区 化学 Q1 CHEMISTRY, MULTIDISCIPLINARY
Zikai Gao, Zhihui Gu, Mengjie Bao, Jiani Xu, Tingting Xiao, Jun Chen, Peng Ma, Congming Ma
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Abstract

Forty-five “4H, 8H difurazano[3,4-b;3′,4′-e] pyrazine (DFP) based energetic derivatives” were designed, and their heat of formation, stability, detonation performance, and impact sensitivity properties were comprehensively studied using density functional theory. The changes in these properties caused by changes in the type and quantity of substituents were analyzed. The results showed that the density range of DFP based energetic derivatives was 1.62–2.02 g/cm, the detonation velocity range was 7.02–9.18 km/s, and the detonation pressure range was 20.99–38.72 GPa. The introduction of –NH2 and –NHNH2 groups can effectively reduce the chemical reactivity of the compounds, while the introduction of –NHNH2 groups can efficiently improve the heat of formation and detonation performance of the compounds and reduce the sensitivity of the derivatives. Compounds B8 (4H, 8H bis ([1,2,5] oxadiazolo) [3,4-b:3′,4′-e] pyrizine-4,8-diyl nitrate), C8 (8-(trinitromethyl)-4H, 8H bis ([1,2,5] oxadiazolo) [3,4-b:3′,4′-e] pyrizin-4-yl nitrate), E4 (N-(8-hydrazine-4H, 8H bis ([1,2,5] oxadiazolo) [3,4-b:3′,4′-e] pyrizin-4-yl) nitrate, E8 (8-(nitroamino)-4H, 8H bis([1,2,5] oxadiazolo) [3,4-b:3′,4′-e] pyrizin-4-yl nitrate) can be used as candidates for high-energy density materials.

Abstract Image

4H, 8H 二呋喃并 [3,4-b; 3′, 4′-e] 吡嗪衍生物的分子设计和能量特性
设计了 45 种 "4H、8H 二呋喃并[3,4-b;3′,4′-e] 吡嗪(DFP)基高能衍生物",并利用密度泛函理论对其形成热、稳定性、起爆性能和冲击敏感性等特性进行了全面研究。分析了取代基类型和数量的变化引起的上述性质的变化。结果表明,基于 DFP 的高能衍生物的密度范围为 1.62-2.02 g/cm,爆速范围为 7.02-9.18 km/s,爆压范围为 20.99-38.72 GPa。引入 -NH2 和 -NHNH2 基团可有效降低化合物的化学反应活性,而引入 -NHNH2 基团可有效改善化合物的形成热和起爆性能,并降低衍生物的敏感性。化合物 B8(4H、8H 双([1,2,5] 恶二唑)[3,4-b:3′,4′-e] 吡嗪-4,8-二基硝酸盐)、C8(8-(三硝基甲基)-4H、8H 双([1,2,5] 恶二唑)[3,4-b:3′,4′-e]吡嗪-4-基硝酸盐)、E4(N-(8-肼-4H, 8H 双([1,2,5] 恶二唑)[3,4-b:3′,4′-e]吡嗪-4-基)硝酸盐、E8(8-(硝基氨基)-4H, 8H 双([1,2,5] 恶二唑)[3,4-b:3′,4′-e]吡嗪-4-基硝酸盐)可用作高能量密度材料的候选材料。
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来源期刊
Accounts of Chemical Research
Accounts of Chemical Research 化学-化学综合
CiteScore
31.40
自引率
1.10%
发文量
312
审稿时长
2 months
期刊介绍: Accounts of Chemical Research presents short, concise and critical articles offering easy-to-read overviews of basic research and applications in all areas of chemistry and biochemistry. These short reviews focus on research from the author’s own laboratory and are designed to teach the reader about a research project. In addition, Accounts of Chemical Research publishes commentaries that give an informed opinion on a current research problem. Special Issues online are devoted to a single topic of unusual activity and significance. Accounts of Chemical Research replaces the traditional article abstract with an article "Conspectus." These entries synopsize the research affording the reader a closer look at the content and significance of an article. Through this provision of a more detailed description of the article contents, the Conspectus enhances the article's discoverability by search engines and the exposure for the research.
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