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首页> 外文期刊>Crystal growth & design >Structural and Computational Insights into Cocrystal Interactions: A Case on Cocrystals of Antipyrine and Aminophenazone
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Structural and Computational Insights into Cocrystal Interactions: A Case on Cocrystals of Antipyrine and Aminophenazone

机译：COCRYSTAL相互作用的结构和计算见解：对氨基酮和氨基苯酮的COCryals

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摘要

This study aimed to gain insight into cocrystal interactions through solid-state characterization and theoretical computation. We formulated four novel cocrystalline phases of antipyrine (AN) and aminophenazone (AM) with coformer fumaric acid (FA) and saccharin (SA), respectively. The cocrystals were prepared by solvent-assisted grinding and slow evaporation. Solid-state characterization was conducted through differential scanning calorimetry, powder X-ray diffraction, and single-crystal X-ray diffraction. Crystal structure analysis showed that AN and SA created a 1:1 cocrystal. However, the proton transfer reaction caused AM and SA to produce a 1:1 salt through charge-assisted strong hydrogen-bonding interactions between the quaternary ammonium cationic group and the carbonyl group. As expected, the presence of two carboxyl groups with the same property in FA indicated that AN and AM formed 2:1 cocrystals with FA. Density functional calculations indicated that H bond interactions in cocrystals mainly involved pairwise interactions in the global maxima and minima sites on molecular electrostatic potential surfaces, but this rule did not apply to the salt. In addition, the H-bond interaction was further explained by using the highest occupied molecular orbital, lowest unoccupied molecular orbital, Hirshfeld surface, and mutual penetration distances of the van der Waals surface.
机译：本研究旨在通过固态特征和理论计算深入了解CoCrystal相互作用。我们分别制定了四种新型的反紫贮（An）和氨基苯酮（AM）的新型聚碳酮相，分别用Coformer富马酸（Fa）和糖精（SA）。通过溶剂辅助研磨和缓慢蒸发制备Cocrystals。通过差示扫描量热法，粉末X射线衍射和单晶X射线衍射进行固态表征。晶体结构分析表明，A和SA产生1：1个COCRYSTAL。然而，通过季铵阳离子基团和羰基之间的电荷辅助强的氢键相互作用，原料转移反应产生AM和SA产生1：1盐。如预期的那样，在FA中存在两种具有相同性质的羧基表明A和Am形成2：1与Fa的甲基烯。密度函数计算表明，Cocrystals中的H键相互作用主要涉及全球最大值和MINOMA站点的成对相互作用在分子静电潜在表面上，但该规则不适用于盐。此外，通过使用最高占用的分子轨道，最低的未占用的分子轨道，HIRSHFELD表面和范德华表面的相互穿透距离进一步解释H键相互作用。

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  • 来源
    《Crystal growth & design》 |2019年第11期|共9页
  • 作者

    Yang Dezhi; Wang Ruonan; Jin Guimin; Zhang Baoxi; Zhang Li; Lu Yang; Du Guanhua;

  • 作者单位

    Chinese Acad Med Sci Ctr Pharmaceut Polymorphs Beijing City Key Lab Polymorph Drugs Beijing 100050 Peoples R China;

    Chinese Acad Med Sci Ctr Pharmaceut Polymorphs Beijing City Key Lab Polymorph Drugs Beijing 100050 Peoples R China;

    Chinese Acad Med Sci Ctr Pharmaceut Polymorphs Beijing City Key Lab Polymorph Drugs Beijing 100050 Peoples R China;

    Chinese Acad Med Sci Ctr Pharmaceut Polymorphs Beijing City Key Lab Polymorph Drugs Beijing 100050 Peoples R China;

    Chinese Acad Med Sci Ctr Pharmaceut Polymorphs Beijing City Key Lab Polymorph Drugs Beijing 100050 Peoples R China;

    Chinese Acad Med Sci Ctr Pharmaceut Polymorphs Beijing City Key Lab Polymorph Drugs Beijing 100050 Peoples R China;

    Chinese Acad Med Sci Inst Mat Med Natl Ctr Pharmaceut Screening Beijing City Key Lab Drug Target &

    Screening Res Beijing 100050 Peoples R China;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类 晶体学;
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