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首页> 外文期刊>Crystal growth & design >Enhanced Intermolecular Hydrogen Bonds Facilitating the Highly Dense Packing of Energetic Hydroxylammonium Salts
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Enhanced Intermolecular Hydrogen Bonds Facilitating the Highly Dense Packing of Energetic Hydroxylammonium Salts

机译：增强的分子间氢键促进高密度羟丙基铵盐的高密度堆积

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摘要

The energy and performance of energetic materials can be improved by increasing their crystal packing density. Thus, we propose a strategy involving salification with hydroxylammonium cations (HA(+)) to increase the packing coefficients (PCs) and packing densities of energetic ionic salts (EISs). Structural analyses and theoretical calculations of the observed EISs indicate that the strong intermolecular hydrogen bonds (HBs) between HA+ and anions are primarily responsible for the increase in EIS density. Such strong HBs usually exist in HA(+)-based energetic salts and rarely in other EISs but are absent in energetic crystals with neutral molecules. Such HBs induce high PCs and relatively high crystal packing densities by compensating for the relatively lower molecular density of HA(+) compared with other cations. Moreover, in combination with HBs in common explosives, we find a simple dependence showing that the shorter the strongest HB corresponds to the higher PC, suggesting that the strongest HB can be regarded as a simple indicator of PC. This study proposes that enhancing intermolecular HBs is the main strategy to increase compactness because H atoms usually exist in currently available energetic materials.
机译：高能材料的能量和性能可以通过增加其晶体堆积密度来提高。因此，我们提出了一种策略，该方法涉及与羟铵阳离子（HA（+））盐化，以增加高能离子盐（EIS）的堆积系数（PCs）和堆积密度。对观察到的EIS进行结构分析和理论计算表明，HA +和阴离子之间的强分子间氢键（HBs）是EIS密度增加的主要原因。这种强的HBs通常存在于基于HA（+）的高能盐中，很少存在于其他EIS中，但是在具有中性分子的高能晶体中却不存在。通过补偿与其他阳离子相比相对较低的HA（+）分子密度，此类HBs诱导了较高的PC和较高的晶体堆积密度。此外，结合普通炸药中的HBs，我们发现一个简单的依赖关系，即最强的HB越短，对应的PC越高，这表明最强的HB可被视为PC的简单指示。这项研究提出，提高分子间的HBs是增加致密性的主要策略，因为H原子通常存在于当前可用的高能材料中。

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