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Single crystals of an ionic anthracene aggregate with a triplet ground state

机译：具有三重态基态的离子型蒽的单晶聚集体

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Crystalline supramolecular aggregates consisting of charged organic molecules, held together through metal-cluster-mediated Coulomb interactions, have attracted interest owing to their unusual structural, chemical and electronic properties. Aggregates containing metal cation clusters 'wrapped' by lipophilic molecular anions have, for example, been shown to be kineti-cally stable and soluble in nonpolar liquids such as saturated hydrocarbons. The formation of supramolecular aggregates can even be exploited to generate aromatic hydrocarbons that carry four negative charges and crystallize in the form of organic poly(metal cation) clusters or helical polymers. Here we report the anaerobic crystallization of an ionic organic aggregate-a contact ion septuple consisting of a fourfold negatively charged 'tripledecker' of three anthracene molecules bridged by four solvated potassium cations. Its electronic ground state is shown experimentally, using temperature-dependent electron paramagnetic resonance spectroscopy, to be a triplet. Although the spins in this biradical ionic solid are separated by a considerable distance, density functional theory calculations indicate that the triplet ground state is 84 kJ mol~(-1) more stable than the first excited singlet state. We expect that the successful crystallization of the ionic solid we report here, and that of a covalent organic compound with a triplet ground state at room temperature, will stimulate further attempts to develop new triplet-ground-state materials for practical use.
机译：由带电的有机分子组成的结晶超分子聚集体，通过金属-团簇介导的库仑相互作用而结合在一起，由于其不寻常的结构，化学和电子特性而引起了人们的兴趣。例如，已显示含有被亲脂性分子阴离子“包裹”的金属阳离子簇的聚集体是运动稳定的，可溶于非极性液体（例如饱和烃）中。甚至可以利用超分子聚集体的形成来生成带有四个负电荷的芳烃，并以有机聚（金属阳离子）簇或螺旋聚合物的形式结晶。在这里，我们报告了一种离子有机聚集体的厌氧结晶-一种接触离子庚烷，它由四个溶剂化钾阳离子桥接的三个蒽分子的四重带负电的“ tripledecker”组成。使用温度依赖性电子顺磁共振波谱，通过实验将其电子基态显示为三重态。尽管该双自由基离子固体中的自旋相隔了相当大的距离，但密度泛函理论计算表明，三重态基态比第一个激发的单重态更稳定84 kJ mol〜（-1）。我们希望，我们在此报告的离子型固体以及在室温下具有三重态基态的共价有机化合物的成功结晶，将激发进一步开发实用新型三重态基态材料的尝试。

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