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首页> 外文期刊>Crystal growth & design >Structural and Stability Studies of a Series of para-Phenylenediboronic and para-Hydroxyphenylboronic Acid Cocrystals with Selected Aromatic N-Oxides
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Structural and Stability Studies of a Series of para-Phenylenediboronic and para-Hydroxyphenylboronic Acid Cocrystals with Selected Aromatic N-Oxides

机译：一系列带有选择的N-氧化物的对苯二硼二硼和对羟基苯硼酸共晶体的结构和稳定性研究

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摘要

Nine new cocrystals of para-phenylenediboronic or para-hydroxyphenylboronic acids with a series of aromatic N-oxides are reported. All of the complexes form centrosymmetric crystal structures. They are stabilized by an extended net of hydrogen bonds further supported by effective pi-stacking interactions. In the studied structures four main synthons were distinguished. Only in the 3,10-phenanthroline-3-N-oxide and 3,10-N,N-dioxide cocrystals from the series, an acid-acid dimeric motif characteristic for arylboronic acid crystals was observed. The majority of the obtained cocrystals exhibit layered architectures, where the N-oxide molecules are separated by boronic acid slabs. Furthermore, most of the cocrystals form hydrates, where water molecules play the role of a "molecular glue". Water contribution to the lattice stability is significant, and energy gain per water molecule ranges from 66.8 to 117.6 kJ.mol(-1). The cocrystal cohesive energies seem to be more favorable when compared to the corresponding values for crystals of their components. However, the presence of various asymmetric unit contents and numerous hydrated crystal structures indicates that the crystallization process and the final products are highly dependent on kinetic and entropy factors. Finally, the calculated energetic features are compared with the experimental thermogravimetric analysis-differential scanning calorimetry results obtained for selected cocrystals.
机译：报道了九种新的对苯二甲硼酸或对羟基苯硼酸与一系列芳香族N-氧化物的共晶体。所有的配合物形成中心对称的晶体结构。它们通过有效的π堆积相互作用进一步支持的扩展的氢键网得以稳定。在所研究的结构中，区分了四个主要的合成子。仅在该系列的3,10-菲咯啉-3-N-氧化物和3,10-N，N-二氧化物共晶体中，才观察到芳基硼酸晶体的酸-酸二聚体基序。所获得的大多数共晶体表现出层状结构，其中N-氧化物分子被硼酸平板隔开。此外，大多数共晶体形成水合物，其中水分子起“分子胶”的作用。水对晶格稳定性的贡献很大，每个水分子的能量增益范围为66.8至117.6 kJ.mol（-1）。当与它们的组分的晶体的相应值相比时，共晶体的内聚能似乎更有利。然而，各种不对称单元含量和许多水合晶体结构的存在表明结晶过程和最终产物高度依赖于动力学和熵因子。最后，将计算出的能量特征与针对所选共晶体获得的实验热重分析-差示扫描量热法结果进行比较。

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