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首页> 外文期刊>Crystal growth & design >Solid-state analysis of low-melting 1,3-dialkylimidazolium hexafluorophosphate salts (ionic liquids) by combined x-ray crystallographic and computational analyses
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Solid-state analysis of low-melting 1,3-dialkylimidazolium hexafluorophosphate salts (ionic liquids) by combined x-ray crystallographic and computational analyses

机译：结合X射线晶体学和计算分析对低熔点1,3-二烷基咪唑六氟磷酸盐（离子液体）进行固态分析

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摘要

The interactions of ions in the solid state for a series of representative 1,3-dialkylimidazolium hexafluorophosphate salts (either ionic liquids or closely related) have been examined by crystallographic analysis, combined with the theoretical estimation of crystal-packing densities and lattice-interaction energies. Efficient close-packing of the ions in the crystalline states is observed, but there was no compelling evidence for specific directional hydrogen-bonding to the hexafluorophosphate anions or the formation of interstitial voids. The close-packing efficiency is supported by the theoretical calculation of ion volumes, crystal lattice energies, and packing densities, which correlated well with experimental data. The crystal density of the salts can be predicted accurately from the summation of free ion volumes and lattice energies calculated. Of even more importance for future work, on these and related salts, the solid-state density of 1,3-dialkylimidazolium hexafluorophosphate salts can be predicted with reasonable accuracy purely on the basis of on ab initio free ion volumes, and this allows prediction of lattice energies without necessarily requiring the crystal structures.
机译：通过晶体学分析，结合理论上的晶体堆积密度和晶格相互作用能的估计，研究了一系列代表性的1,3-二烷基咪唑六氟磷酸盐的固态离子相互作用。 。观察到离子在结晶态中有效地紧密堆积，但是没有令人信服的证据表明六氟磷酸根阴离子具有特定的定向氢键或形成了空隙。紧密堆积效率得到离子体积，晶格能量和堆积密度的理论计算的支持，与实验数据相关性很好。盐的晶体密度可以根据自由离子体积和计算出的晶格能量的总和准确预测。对于这些盐及相关盐而言，对于未来的工作而言，甚至更重要的是，可以纯粹从头算起的自由离子体积为基础，以合理的准确度预测1,3-二烷基咪唑六氟磷酸盐的固态密度。晶格能量，而不必要求晶体结构。

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