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.

中文翻译：

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三种硝基芳族化合物的结构与性质的关系研究：1-氟-2,4,6-三硝基苯，2,4,6-三硝基苯甲磺酸酯和2,4,6-三硝基苯甲醛

最近，对晶体结构与重要特性（例如含能材料的敏感性和热稳定性）之间的相关性的研究已引起本领域专家的越来越多的关注。为促进这一发展，已将几种用于高能材料敏感性预测的模型应用于标题化合物。通常，专注于键解离焓或静电势的较旧模型所产生的值与实际测量的值明显不同。但是，最新的模型（例如Hirshfeld表面分析和指纹图分析）在预测和实际测试之间提供了改进的相关性。我们将这些方法与前面提到的较旧模型进行了比较，并进一步了解了含能材料的结构-性质关系。可以从晶体结构推断出的结构－特性关系的预测准确性随着时间的推移随样本数量的增加而增加。因此，为了更好地理解这些关系，将来应该采用这种方法并将其应用于不同的含能材料。