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首页> 外文期刊>Crystal growth & design >Predicting Cocrystallization Based on Heterodimer Energies: The Case of N,N '-Diphenylureas and Triphenylphosphine Oxide
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Predicting Cocrystallization Based on Heterodimer Energies: The Case of N,N '-Diphenylureas and Triphenylphosphine Oxide

机译：基于异二聚体能量预测共结晶：N，N'-二苯基脲和三苯基氧化膦的情况

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摘要

Diarylureas frequently assemble into structures with one-dimensional H-bonded chain motifs. Herein, we examine the ability of triphenylphosphine oxide (TPPO) to disrupt the H-bonding motif in 14 different meta-substituted N,N'-diphenylureas (mXPU) and form cocrystals; 1:1 mXPU:TPPO cocrystals were obtained in 9 of 14 cases examined (64% success rate). Cocrystals adopt five different lattice types, all of which show unsymmetrical H-bonded [R-2(1)(6)] dimers between the urea hydrogens and the phosphine oxygen. Heterodimer (mXPU center dot center dot center dot TPPO) and homodimer (mXPU center dot center dot center dot mXPU) interaction energies, Delta E-int, calculated using density functional theory at the B3LYP/6-31G(d,p) level were used to rationalize the experimental results. A clear trend was observed in which cocrystals were experimentally realized only in cases in which the differences in heterodimer versus homodimer energy, Delta E-int, were greater than similar to 5.3-6 kcal/mol. Although calculated interaction energies are a simplified measure of the system thermodynamics, these results suggest that the relative Delta Delta E-int between heterodimers and homodimers is a good predictor of cocrystal formation in this system.
机译：二芳基脲经常组装成具有一维氢键链基序的结构。在本文中，我们研究了三苯基氧化膦（TPPO）破坏14种间位取代的N，N'-二苯基脲（mXPU）中的H键基序并形成共晶体的能力。在检查的14例病例中有9例获得了1：1 mXPU：TPPO共晶体（成功率64％）。共晶体采用五种不同的晶格类型，所有这些晶格类型在尿素氢和膦氧之间显示不对称的H键[R-2（1）（6）]二聚体。异二聚体（mXPU中心点中心点中心点TPPO）和同二聚体（mXPU中心点中心点中心点mXPU）相互作用能Delta E-int，使用密度泛函理论在B3LYP / 6-31G（d，p）水平上计算得出用于合理化实验结果。观察到一个明显的趋势，其中仅在异二聚体与同二聚体能量的差值Delta E-int大于5.3-6 kcal / mol的情况下，才能通过实验实现共晶。尽管计算出的相互作用能是系统热力学的简化度量，但这些结果表明，异二聚体和同二聚体之间的相对Delta Delta E-int是该系统中共晶形成的良好预测指标。

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