Electronegativity at the Shock Front,Propellants, Explosives, Pyrotechnics

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Electronegativity at the Shock Front
Propellants, Explosives, Pyrotechnics ( IF 1.7 ) Pub Date : 2022-06-23 , DOI: 10.1002/prep.202100306
Martin Rahm ₁

Affiliation

In this work, a scale for pressure-adapted atomic electronegativity is used to make general predictions of bond polarity in H-, C-, N- and O-based compounds experiencing shock conditions. The qualitative picture that emerges is one of increasing polarity of several bonds common in energetic materials. The general predictions made are compared to, and found to support, claims of ionic decomposition routes in compressed nitromethane and nitrate esters at high pressure. Changing electronegativity is also suggested as a factor driving the ionic disproportionation of various molecular phases with compression. Calculations using the eXtreme-Pressure Polarizable Continuum Model (XP-PCM) predict increasing energy differences between ground and excited states in non-bonded H, C, N, and O atoms as a function of pressure. This data enables for a discussion on the reliability of electronegativity-based rationales at more extreme thermodynamic conditions.

中文翻译：

激波前沿的电负性

在这项工作中，压力适应原子电负性的标度用于对H -、C -、N - 和O中的键极性进行一般预测经历冲击条件的基于化合物。出现的定性图片是高能材料中常见的几种键的极性增加之一。将所做的一般预测与高压下压缩的硝基甲烷和硝酸酯中的离子分解路线的主张进行比较，并发现支持这些主张。改变电负性也被认为是驱动压缩时各种分子相离子歧化的一个因素。使用极压极化连续介质模型 (XP-PCM) 的计算预测非键合H、C、N和O中基态和激发态之间的能量差异会增加原子作为压力的函数。该数据有助于讨论在更极端的热力学条件下基于电负性的基本原理的可靠性。

更新日期：2022-06-23

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