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首页> 外文期刊>Acta Crystallographica, Section B. Structural science, crystal engineering and materials >Quantitative characterization of new supramolecular synthons involving fluorine atoms in the crystal structures of di- and tetrafluorinated benzamides
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Quantitative characterization of new supramolecular synthons involving fluorine atoms in the crystal structures of di- and tetrafluorinated benzamides

机译：涉及氟原子中的新型超分子合成液的定量表征在二 - 和四氟化苯甲酰胺晶体结构中

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摘要

Strong hydrogen bonds play a significant role in crystal packing. In particular, the involvement of interactions involving fluorine in controlling the crystal packing requires appropriate attention, especially in the presence of other strong hydrogen bonds. In the present study, a detailed quantitative assessment has been performed of the nature, energetics and topological properties derived from the electron density in model compounds based on fluorinated benzamides (a total of 46 fluorine-substituted benzamides containing multiple fluorine atoms) in the solid state. The primary motivation in the design of such molecules is to enhance the acidity of the interacting H atoms in the presence of an increasing number of F atoms on the molecular scaffold, resulting in increased propensity towards the formation of intermolecular interactions involving organic fluorine. This exercise has resulted in the identification of new and frequently occurring supramolecular synthons involving F atoms in the packing of molecules in the solid state. The energetics associated with short and directional intermolecular Csp~2-H···F-Csp~2 interactions with significantly high electrostatic contributions is noteworthy, and the topological analysis reveals the bonding character of these ubiquitous interactions in crystal packing in addition to the presence of Csp~2-F···F-Csp~2 contacts.
机译：强氢键在晶体包装中发挥着重要作用。特别地，涉及氟的相互作用的参与控制晶体包装需要适当的关注，特别是在其他强氢键存在下。在本研究中，已经对基于氟化苯胺（共46个含氟取代的苯胺）的模型化合物中的电子密度来进行详细的定量评估，其在固态中的模型化合物中的电子密度（总共46个氟代原子） 。这些分子设计中的主要动机是在分子支架上越来越多的F原子存在下增强相互作用的H原子的酸度，从而增加朝向涉及有机氟的分子间相互作用的倾向。该练习导致鉴定涉及固态分子包装中的F原子的新的和经常发生的超分子合成器。与短和定向分子间CSP〜2-H···F-CSP〜2相互关联的能量有值得注意的是值得注意的，并且拓扑分析除了存在CSP〜2-F···F-CSP〜2触点。

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