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首页> 外文期刊>Crystal growth & design >Construction of Chiral Polar Crystals from Achiral Molecules by Stacking Control of Hydrogen-Bonded Layers Using Type II Halogen Bonds
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Construction of Chiral Polar Crystals from Achiral Molecules by Stacking Control of Hydrogen-Bonded Layers Using Type II Halogen Bonds

机译：通过使用II型卤素键控制氢键合层的堆积，从手性分子构建手性极性晶体

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摘要

Crystals belonging to PI and P2(1) space groups are fascinating research targets because of their potential applications in various fields by taking advantage of their chirality and polarity. However, molecules intrinsically prefer symmetric, achiral nonpolar space groups due to canceling out of dipole moments and close packing in crystalline states. Therefore, it remains difficult to selectively obtain the P1 and P2(1) crystals, especially from achiral molecules. Here we achieve construction of the chiral P1 and P2(1) crystals from achiral molecules based on stacking control of chiral two-dimensional hydrogen-bonded layers by halogen bonds (XBs). Precise investigations and theoretical calculations of their crystal structures revealed that space group selectivity among the chiral P1, P2(1), and achiral space groups is the result of a subtle balance between the stronger interaction: charge-assisted hydrogen bonds and the weaker interactions: van der Waals interaction of alkyl chains and the bonding involving halogens, which have anisotropic nature and robustness-tunability. It is also noteworthy that type II XBs were observed in chiral crystals, while type I halogen center dot center dot center dot halogen contacts were formed in achiral crystals, indicating the importance of type II XBs for chiral crystallization.
机译：属于PI和P2（1）空间群的晶体是吸引人的研究目标，因为它们利用其手性和极性在各个领域都有潜在的应用。然而，由于消除了偶极矩并在晶体状态下紧密堆积，分子本质上更喜欢对称的非手性非极性空间基团。因此，仍然难以选择性地获得P1和P2（1）晶体，尤其是从非手性分子中获得。在这里，我们通过基于卤素键（XBs）的手性二维氢键合层的堆积控制，从非手性分子实现了手性P1和P2（1）晶体的构建。对其晶体结构的精确研究和理论计算表明，手性P1，P2（1）和非手性空间基团之间的空间基团选择性是较强相互作用（电荷辅助氢键和较弱相互作用）之间微妙平衡的结果：烷基链的范德华相互作用和涉及卤素的键合，具有各向异性和鲁棒性。还值得注意的是，在手性晶体中观察到II型XB，而在非手性晶体中形成了I型卤素中心点中心点中心点卤素点，表明II型XB对于手性结晶的重要性。

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