Anisotropic structural response and decomposition behaviors of Hexanitrostilbene under high pressure: Insights from ab initio calculations.

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL Computational and Theoretical Chemistry Pub Date : 2025-04-12 DOI:10.1016/j.comptc.2025.115235

Hai-Chao Ren, Fan Jiang, Xiao-Yang Wu, Bo Wang, Yi-Ping Wang, Jun Tao

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Abstract

This study systematically investigates the structural and decomposition behaviors of hexanitrostilbene (HNS) under high pressures (1 atm–10 GPa) via first-principles calculations and experimental validation. Structural analysis reveals anisotropic compression, with the b-axis exhibiting the highest compressibility (reduced to 83.9 % at 10 GPa), while the c-axis anomalously expands at 3 GPa due to differential hydrogen bond network responses. Electronic structure analysis identifies C–NO₂ bond cleavage as the initial decomposition step, with liberated oxygen atoms competing for CH bonds to form NO and OH radicals. High pressure stabilizes C–-NO₂ bonds by strengthening intermolecular hydrogen interactions, delaying decomposition. Infrared spectroscopy confirms the preservation of trans-HNS configuration under compression. These findings elucidate the interplay between mechanical stress and chemical stability in HNS, providing atomistic insights into its shock insensitivity and guiding the design of advanced energetic materials.

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高压下己二烯各向异性的结构响应和分解行为：ab initio 计算的启示。

通过第一性原理计算和实验验证，系统地研究了高压（1 atm-10 GPa）条件下己硝基二苯乙烯（HNS）的结构和分解行为。结构分析显示出各向异性压缩，其中b轴表现出最高的压缩性（在10 GPa时降低到83.9%），而c轴由于不同的氢键网络响应而在3 GPa时异常膨胀。电子结构分析表明，C-NO 2键裂解是初始分解步骤，释放的氧原子争夺CH键形成NO和OH自由基。高压通过加强分子间氢的相互作用来稳定C -NO₂键，延缓分解。红外光谱证实了反式hns结构在压缩下的保存。这些发现阐明了HNS中机械应力和化学稳定性之间的相互作用，为其冲击不敏感性提供了原子的见解，并指导了先进含能材料的设计。

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来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.