We report the structural properties, intermolecular interactions (Hirshfeld surface analysis and reduced density gradient [RDG] analysis), radial distribution function analysis, vibrational frequencies, and detonation performance for the pure ε‐CL‐20, TNT, and ε‐CL‐20/TNT cocrystal to understand how noncovalent interactions affect the impact sensitivity of the cocrystals. The results indicate that the simulated lattice parameters and densities of all the three crystals were consistent with the experiments. Major driving forces for the formation of the ε‐CL‐20/TNT cocrystal are OH and NO interactions, but the OO interactions may serve as a crucial stabilizing force. The calculated Raman spectra of the CL‐20/TNT cocrystal and the experimental result have the same trend. The Roman peaks of the cocrystal in the range 1,200–1,750 cm⁻¹ may result from the coupling of the ε‐CL‐20 and TNT molecules. Similar crystal packing for TNT and CL‐20 leads to the high density for the cocrystal. The cocrystal displays low impact sensitivity because of the p–π interactions. Our work may offer useful information for cocrystallization technology and its practical applications in the field of energetic materials.

中文翻译：

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CL-20 / TNT共晶的分子间相互作用，振动光谱和爆轰性能

我们报告了纯ε-CL-20，TNT和ε-CL-20的结构性质，分子间相互作用（Hirshfeld表面分析和降低的密度梯度[RDG]分析），径向分布函数分析，振动频率和爆震性能/ TNT共晶体，以了解非共价相互作用如何影响共晶体的冲击敏感性。结果表明，所有三种晶体的模拟晶格参数和密度均与实验一致。形成ε‐CL‐20 / TNT共晶体的主要驱动力是OH和NO相互作用，但是OO的相互作用可能是至关重要的稳定力。计算得出的CL-20 / TNT共晶体的拉曼光谱和实验结果具有相同的趋势。共晶的罗马峰在1,200–1,750 cm ^-1范围内，可能是由于ε‐CL‐20和TNT分子的偶联所致。TNT和CL-20的类似晶体堆积导致共晶的高密度。由于p-π相互作用，共晶体显示出较低的冲击敏感性。我们的工作可能会为共结晶技术及其在高能材料领域的实际应用提供有用的信息。