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首页> 外文期刊>Crystal growth & design >Cocrystals Help Break the “Rules” of Isostructurality: Solid Solutions and Polymorphism in the Malic/Tartaric Acid System
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Cocrystals Help Break the “Rules” of Isostructurality: Solid Solutions and Polymorphism in the Malic/Tartaric Acid System

机译：Cocrystals帮助打破Isostronality的“规则”：麦芽/酒石酸系统中的固体溶液和多态性

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摘要

Crystalline solid solutions have the potential to afford tunable materials for pharmaceutical and technological applications. Unfortunately, these poorly understood phases are difficult to obtain and, hence, to study. In fact, commonly accepted empirical rules prescribe that only molecules of similar size and electron distribution are mutually soluble in the solid state. Here, despite the evident structural and electronic differences, the enantiomers of malic acid and tartaric acid are crystallized together in a variable stoichiometric ratio to produce both cocrystals and solid solutions. In some cases, physical mixtures are observed. The composition and polymorphism of the crystalline products are explained by DFT-d molecular substitution calculations for the cocrystallized molecules in different (known) structures. At the same time, from a crystal engineering perspective, the behavior of this complex system is rationalized thanks to the existence of intermediate cocrystal forms that merge the structural features of the pure molecular components.
机译：结晶固溶溶液具有可用于药物和技术应用的可调谐材料。不幸的是，这些难以获得的阶段难以获得，因此，研究。事实上，通常接受的经验规则规定只有相似尺寸和电子分布的分子在固态中相互溶于固态。这里，尽管结构和电子差异是显而易见的，但苹果酸和酒石酸的对映体以可变化学计量的比例结晶，以产生钴和固溶体。在某些情况下，观察到物理混合物。结晶产物的组成和多态性由不同（已知的）结构中的共聚物分子的DFT-D分子取代计算来解释。同时，从晶体工程的角度来看，由于纯分子组分的结构特征合并了中间体聚碳酸形式的存在，这种复杂系统的行为是合理的。

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  • 来源
    《Crystal growth & design》 |2018年第2期|共9页
  • 作者

    Aurora J. Cruz-Cabeza; Monica Lestari; Matteo Lusi;

  • 作者单位

    School of Chemical Engineering and Analytical Science University of Manchester M13 9PL Manchester United Kingdom;

    Department of Chemical Sciences Bernal Institute University of Limerick Limerick Republic of Ireland;

    Department of Chemical Sciences Bernal Institute University of Limerick Limerick Republic of Ireland;

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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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