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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Intermolecular interactions and electrostatic properties of the β-hydroquinone apohost: Implications for supramolecular chemistry
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Intermolecular interactions and electrostatic properties of the β-hydroquinone apohost: Implications for supramolecular chemistry

机译：β-氢醌脱辅基的分子间相互作用和静电性质：对超分子化学的启示

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The crystal structure of the β-polymorph of hydroquinone (β-HQ), the apohost of a large family of clathrates, is reported with a specific focus on intermolecular interactions and the electrostatic nature of its cavity. Hirshfeld surface analysis reveals subtle close contacts between two interconnecting HQ networks, and the local packing and related close contacts were examined by breakdown of the fingerprint plot. An experimental multipole model containing anisotropic thermal parameters for hydrogen atoms has been successfully refined against 15(2) K single microcrystal synchrotron X-ray diffraction data. The experimental electron density model has been compared with a theoretical electron density calculated with the molecule embedded in its own crystal field. Hirshfeld charges, interaction energies and the electrostatic potential calculated for both models are qualitatively in good agreement, but small differences in the electrostatic potential persist due to charge transfer from all hydrogen atoms to the oxygen atoms in the theoretical model. The electrostatic potential in the center of the cavity is positive, very shallow and highly symmetric, suggesting that the inclusion of polar molecules in the void will involve a balance between opposing effects. The electric field is by symmetry zero in the center of the cavity, increasing to a value of 0.0185 e/?~2 (0.27 V/?) 1 ? along the 3-fold axis and 0.0105 e/?~2 (0.15 V/?) 1 ? along the perpendicular direction. While these values are substantial in a macroscopic context, they are quite small for a molecular cavity and are not expected to strongly polarize a guest molecule.
机译：据报道，氢醌（β-HQ）的β-多晶型物的晶体结构是一大类笼形物的脱辅基，特别关注分子间的相互作用及其空腔的静电性质。 Hirshfeld表面分析显示了两个相互连接的HQ网络之间的细微闭合接触，并且通过指纹图的分解检查了局部堆积和相关的闭合接触。针对15（2）K单微晶同步加速器X射线衍射数据，已成功完善了包含氢原子各向异性热参数的实验多极模型。实验电子密度模型已与分子嵌入其自身晶体场中计算出的理论电子密度进行了比较。从质量上来说，两个模型的Hirshfeld电荷，相互作用能和静电势都很好地吻合，但是由于电荷从理论模型中的所有氢原子转移到氧原子，静电势中的微小差异仍然存在。空腔中心的静电势为正，非常浅且高度对称，这表明在空隙中包含极性分子将在相反作用之间取得平衡。电场在腔体中心对称为零，增加到0.0185 e /？〜2（0.27 V /？）1？沿3倍轴和0.0105 e /？〜2（0.15 V /？）1？沿垂直方向。尽管这些值在宏观上是重要的，但对于分子腔来说却很小，并且不会强烈极化客体分子。

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