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首页> 外文期刊>Crystal growth & design >Investigation of Structure–Property Relationships of Three Nitroaromatic Compounds: 1-Fluoro-2,4,6-trinitrobenzene, 2,4,6-Trinitrophenyl Methanesulfonate, and 2,4,6-Trinitrobenzaldehyde
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Investigation of Structure–Property Relationships of Three Nitroaromatic Compounds: 1-Fluoro-2,4,6-trinitrobenzene, 2,4,6-Trinitrophenyl Methanesulfonate, and 2,4,6-Trinitrobenzaldehyde

机译：三硝基芳族化合物结构性质关系的研究：1-氟-2,4,6-三硝基苯，2,4,6-三苯基甲磺酸盐，2,4,6-三硝基苯甲醛

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Recently the investigation of the correlation between the crystal structure and important properties such as the sensitivity and thermostability of energetic materials has gained more and more interest among experts in the field. To contribute to this development, several models for the sensitivity prediction of energetic materials have been applied to the title compounds. Very often, older models that focus on bond dissociation enthalpy or electrostatic potential result in values that differ significantly from values of actual measurements. However, more recent models such as Hirshfeld surface analysis and fingerprint plot analysis offer an improved correlation between prediction and practical tests. We compared these methods with the aforementioned older models and gained further insight into the structure–property relationships of energetic materials. The accuracy of predictions of structure–property relationships that can be deduced from a crystal structure increases with the sample size over time. Therefore, this method should be pursued and applied to different energetic materials in the future, for a better understanding of those relationships.
机译：近年来，研究含能材料的晶体结构与敏感度和热稳定性等重要性质之间的关系越来越受到该领域专家的关注。为了促进这一发展，对标题化合物应用了几种预测含能材料灵敏度的模型。通常，关注键离解焓或静电势的旧模型会导致值与实际测量值显著不同。然而，Hirshfeld表面分析和指纹图谱分析等较新模型改善了预测和实际测试之间的相关性。我们将这些方法与前面提到的旧模型进行了比较，进一步了解了含能材料的结构-性能关系。随着时间的推移，从晶体结构推断出的结构-性质关系的预测精度会随着样本量的增加而增加。因此，为了更好地理解这些关系，这种方法应该在未来被应用到不同的含能材料中。

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