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Influence of structure and properties of molecules on impact sensitivity of triazole nitro compounds

机译：分子的结构和性质对三唑硝基化合物冲击敏感性的影响

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Many attempts were undertaken to connect properties of explosives with their impact sensitivities. Various structural and physicochemical properties of explosive molecules were used such as oxygen balance, bonding energy of the most weak bond, the length of this bond, electric charge on the most weakened nitro group, electrostatic potential in a weak bond, band-gap energy, ionization potential, quantity and disposition of functional groups and some other. In one of the works the simple approach to prediction of impact sensitivity was offered, which was based only on elemental composition of considered explosives. Afterwards this approach was improved by introducing additional parameters defining the structure of molecules. The author uses in his practice a combined method utilizing the simple approach marked above and results of fulfilled quantum-chemical calculations for different groups of explosive nitro compounds. Some preliminary results obtained for triazole nitro compounds are presented in the paper. Complete quantum-chemical calculations have been performed for 34 molecules of nitro compounds on the basis of 1,2,3- and 1,2,4-triazoles. The electronic structure of molecules was calculated using the method of density functional theory implemented in the program Gaussian 03. The hybrid functional B3LYP and two basis sets of electronic functions, 3-21G and 6-31+G(d), were used. Zero-point energy corrections were taken into account. The first basis set was used for complete comparative calculation and the second one was used for calculating the more interesting cases as, for example, considerable differences in impact sensitivity for isomers containing in their structure 1,2,3-triazole. They are first of all such heterocyclic nitro compounds as 1-picryl-1,2,3-triazole and 2- picryl-l,2,3-triazole, 4-nitro-l-picryl-l,2,3-triazole and 4-nitro-2-picryl-1,2,3-triazole. The dissociation energies for some bonds in molecules were calculated. The potential energy curves were built during stretching the weakest bonds in molecules and the necessary transition states were calculated for determination of the energy barriers of primary decomposition reactions. The influence of structure and location of triazole groups on decomposition energetics was revealed. Thus, if in the molecules of nitro compounds on the basis of 1,2,4-triazole the primary decomposition reactions can be the rupture of the N-N bond in the triazole ring and the removal of a nitro group, than in the molecules on the basis of 1,2,3-triazole the rupture of a N-N bond in the 1,2,3-triazole ring became predominant. The obvious tendency of the influence of bonding energy of the weakest bond on the impact sensitivity of examined nitro compounds was noted and the use of the mentioned combined method allowed obtaining an acceptable correlation dependence connecting impact sensitivity of explosives with the structure and decomposition energetics of molecules.
机译：进行了许多尝试以将炸药的性质与其撞击敏感性联系起来。使用了爆炸性分子的各种结构和物理化学特性，例如氧平衡，最弱键的键能，该键的长度，最弱的硝基上的电荷，弱键中的静电势，带隙能，电离势，官能团的数量和配置等。在其中一项工作中，提供了一种简单的方法来预测撞击敏感性，该方法仅基于考虑到的炸药的元素组成。之后，通过引入定义分子结构的其他参数来改进此方法。作者在他的实践中使用了一种组合方法，该方法利用了上面标记的简单方法以及针对不同组的爆炸性硝基化合物完成的量子化学计算结果。本文介绍了三唑硝基化合物获得的一些初步结果。在1,2,3-和1,2,4-三唑的基础上，对34个硝基化合物分子进行了完整的量子化学计算。使用在程序Gaussian 03中实现的密度泛函理论的方法来计算分子的电子结构。使用了混合官能团B3LYP和两个基本电子函数集3-21G和6-31 + G（d）。考虑了零点能量校正。第一个基础集用于完整的比较计算，第二个基础集用于计算更有趣的情况，例如，对于在其结构中包含1,2,3-三唑的异构体，其撞击敏感性存在显着差异。它们首先是这样的杂环硝基化合物，例如1-吡啶-1,1,2,3-三唑和2-吡啶-1,2,3-三唑，4-硝基-1-吡啶-1,2,3-三唑和4-硝基-2-吡啶-1,1,2,3-三唑。计算了分子中某些键的解离能。在拉伸分子中最弱的键时建立了势能曲线，并计算了必要的跃迁状态，以确定初级分解反应的能垒。揭示了三唑基的结构和位置对分解能量的影响。因此，如果在基于1,2,4-三唑的硝基化合物分子中，主要分解反应可能是三唑环中NN键的断裂和硝基的去除，而不是在1,2,3-三唑的基础上，1,2,3-三唑环中NN键的断裂变得占主导。注意到最弱键的键合能量对所检查的硝基化合物的撞击敏感性有明显的影响趋势，并且使用上述组合方法可以使爆炸物的撞击敏感性与分子的结构和分解能学相关联，从而获得可接受的相关依赖性。 。

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