...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Crystal growth & design >Evaluating the Energetic Driving Force for Cocrystal Formation
【24h】

Evaluating the Energetic Driving Force for Cocrystal Formation

机译：评估COCRYSTAL形成的能量驱动力

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

We present a periodic density functional theory study of the stability of 350 organic cocrystals relative to their pure single-component structures, the largest study of cocrystals yet performed with high-level computational methods. Our calculations demonstrate that cocrystals are on average 8 kJ mol~(–1) more stable than their constituent single-component structures and are very rarely (<5% of cases) less stable; cocrystallization is almost always a thermodynamically favorable process. We consider the variation in stability between different categories of systems—hydrogen-bonded, halogen-bonded, and weakly bound cocrystals—finding that, contrary to chemical intuition, the presence of hydrogen or halogen bond interactions is not necessarily a good predictor of stability. Finally, we investigate the correlation of the relative stability with simple chemical descriptors: changes in packing efficiency and hydrogen bond strength. We find some broad qualitative agreement with chemical intuition—more densely packed cocrystals with stronger hydrogen bonding tend to be more stable—but the relationship is weak, suggesting that such simple descriptors do not capture the complex balance of interactions driving cocrystallization. Our conclusions suggest that while cocrystallization is often a thermodynamically favorable process, it remains difficult to formulate general rules to guide synthesis, highlighting the continued importance of high-level computation in predicting and rationalizing such systems.
机译：我们呈现了一种周期性的密度函数理论研究，相对于其纯单组分结构的350个有机烯库的稳定性，是通过高水平计算方法进行的最大研究。我们的计算表明，Cocrystals平均8kJ Mol〜（-1）比其组成单组分结构更稳定，很少（<5％的病例）较小; CoCryStallization几乎总是一个热力学上有利的过程。我们考虑不同类别的系统 - 氢键，卤素键合和弱结合的稳定性的变化，与化学直觉相反，氢或卤素键相互作用的存在不一定是稳定性的良好预测因子。最后，我们研究了与简单化学描述符的相对稳定性的相关性：包装效率和氢键强度的变化。我们发现一些与化学直觉 - 更密集地填充的碳酸咖啡与氢粘合更密集的饱和态度趋于更稳定的 - 但这种关系较弱，表明这种简单的描述符不会捕获驱动COCryalization的相互作用的复杂平衡。我们的结论表明，虽然Cocrystallation往往是一种热力学上有利的过程，但制定一般规则仍然难以指导综合，突出了高级计算在预测和合理化等系统中的持续重要性。

著录项

  • 来源
    《Crystal growth & design》 |2018年第2期|共13页
  • 作者

    Christopher R. Taylor; Graeme M. Day;

  • 作者单位

    School of Chemistry University of Southampton Highfield Southampton SO17 1BJ United Kingdom;

    School of Chemistry University of Southampton Highfield Southampton SO17 1BJ United Kingdom;

  • 收录信息
  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类 晶体学;
  • 关键词

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号