In order to design high-energetic and insensitive explosives, the frontier orbital energy gaps, surface electrostatic potentials, nitro group charges, bond dissociation energies (BDEs) of the C–NO₂ trigger bonds, and intermolecular interactions obtained by the M06-2X/6-311++G(2d,p) method were quantitatively correlated with the experimental drop hammer potential energies of 10 typical C-nitro explosives. The changes of several information-theoretic quantities (ITQs) in the density functional reactivity theory were discussed upon the formation of complexes. The BDEs in the explosives with six-membered ring are larger than those with five-membered ring. The frontier orbital energy gaps of the compounds with benzene ring are larger than those with N-heterocycle. The models involving the intermolecular interaction energies and the energy gaps could be used to predict the impact sensitivity of the C-nitro explosives, while those involving ΔS_S, ΔI_F, and ΔS_GBP are invalid. With the more and more ITQs, the further studies are needed to seek for a good correlation between impact sensitivity measurements and ITQs for the energetic C-nitro compounds. The origin of sensitivity was revealed by the reduced density gradient method.

中文翻译：

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高能C-硝基化合物撞击敏感性的理论预测。

为了设计高能和不敏感的炸药，M06-2X /获得的前沿轨道能隙，表面静电势，硝基电荷，C–NO ₂触发键的键解离能（BDE）和分子间相互作用6-311 ++ G（2d，p）方法与10种典型C-硝基炸药的实验落锤势能定量相关。讨论了复合物的形成过程中密度泛函反应性理论中几个信息理论量（ITQs）的变化。具有六元环的炸药中的BDE比具有五元环的炸药中的BDE大。带有苯环的化合物的前沿轨道能隙比带有N的化合物大-杂环。涉及分子间相互作用能和能量间隙模型可以用于预测C-硝基炸药的冲击灵敏度，而那些涉及Δ小号_小号，Δ我_˚F，和Δ小号_GBP是无效的。随着越来越多的ITQ，需要进一步的研究以寻求冲击敏感性测量值与高能C-硝基化合物的ITQ之间的良好关联。通过降低密度梯度法揭示了敏感性的起源。