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首页> 外文期刊>Crystal growth & design >Insight into Solvent-Dependent Conformational Polymorph Selectivity: The Case of Undecanedioic Acid
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Insight into Solvent-Dependent Conformational Polymorph Selectivity: The Case of Undecanedioic Acid

机译：洞察依赖于溶剂依赖性组合多晶型物选择性：未含二烷基酸的情况

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摘要

Here we report the polymorph nucleation of undecanedioic acid (UDA) having high solvent-dependent selectivity. Solvents with high hydrogen bond donating (HBD) ability preferred to produce form II, while form I was obtained from solvents with no HBD ability. Cooling experiments in a series of binary solvents with an HBD ability value from 0 to 86 were designed to affirm the strong correlation between solute-solvent interactions and polymorph formation verified by solution Fourier transform infrared (FTIR) spectroscopy and quantitative powder X-ray diffraction. Two crystal structures, evaluated as conformational dimorphs assisted by FTIR, solid-state NMR, and quantum chemistry calculations, were reported. Furthermore, the crystal structures suggest that UDA molecules from various solutions went through different conformation rearrangements resulting in two forms during nucleation. Meanwhile, we reveal that there is no direct connection between the solution chemistry of UDA in solvents with various HBD strengths and the corresponding forms. The results imply that the difficulty of desolvation, closely linked with solute-solvent hydrogen-bonding interaction, markedly affected the degree of conformation rearrangement and the nucleation outcome.
机译：在这里，我们报道了具有高溶剂依赖性选择性的未甲基酸（UDA）的多晶型核。具有高氢键的溶剂（HBD）优选优选制备II形式II，而II的形式是从没有HBD能力的溶剂中获得的。旨在遵守0至86的HBD能力值的一系列二元溶剂中的冷却实验以确认通过溶液傅立叶变换红外（FTIR）光谱和定量粉末X射线衍射验证的溶质 - 溶剂相互作用和多晶型形成之间的强相关性。报道了两种晶体结构，作为由FTIR，固态NMR和量子化学计算辅助的构象二核，评价。此外，晶体结构表明来自各种溶液的UDA分子经过不同的构象重排，导致成核期间两种形式。同时，我们揭示了UDA的溶液化学在具有各种HBD强度和相应形式的溶剂中的溶液化学之间没有直接连接。结果意味着脱溶解的难度与溶质 - 溶剂氢键相互作用紧密相连，显着影响了构象重排和成核结果。

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  • 来源
    《Crystal growth & design》 |2018年第10期|共10页
  • 作者

    Shi Peng; Xu Shijie; Du Shichao; Rohani Sohrab; Liu Shiyuan; Tang Weiwei; Jia Lina; Wang Jingkang; Gong Junbo;

  • 作者单位

    Tianjin Univ State Key Lab Chem Engn Sch Chem Engn &

    Technol Tianjin 300072 Peoples R China;

    Tianjin Univ State Key Lab Chem Engn Sch Chem Engn &

    Technol Tianjin 300072 Peoples R China;

    Tianjin Univ State Key Lab Chem Engn Sch Chem Engn &

    Technol Tianjin 300072 Peoples R China;

    Univ Western Ontario Dept Chem &

    Biochem Engn London ON N6A 5B9 Canada;

    Tianjin Univ State Key Lab Chem Engn Sch Chem Engn &

    Technol Tianjin 300072 Peoples R China;

    Tianjin Univ State Key Lab Chem Engn Sch Chem Engn &

    Technol Tianjin 300072 Peoples R China;

    Tianjin Univ State Key Lab Chem Engn Sch Chem Engn &

    Technol Tianjin 300072 Peoples R China;

    Tianjin Univ State Key Lab Chem Engn Sch Chem Engn &

    Technol Tianjin 300072 Peoples R China;

    Tianjin Univ State Key Lab Chem Engn Sch Chem Engn &

    Technol Tianjin 300072 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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