On the predictability of supramolecular interactions in molecular cocrystals - the view from the bench
On the predictability of supramolecular interactions in molecular cocrystals - the view from the bench
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DOI：
10.1039/c6ce00293e
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发表时间：
2016-01-01
期刊：
影响因子：
3.1
通讯作者：
Bucar, Dejan-Kresimir
中科院分区：
文献类型：
--
作者：
Corpinot, Merina K.;Stratford, Samuel A.;Bucar, Dejan-Kresimir
制备了一系列含氟苯甲酸的茶碱共晶，并对其结构进行了表征。共晶显示的组合物和氢键模式，不能预测的基础上广泛的文献/数据库调查和使用其他工具。该研究表明，如果不使用第一原理晶体结构预测方法，预测和理解涉及小分子和刚性分子的共结晶尝试的结果仍然非常困难。
A series of theophylline cocrystals involving fluorobenzoic acids was prepared and structurally characterised. The cocrystals display compositions and hydrogen-bond patterns that could not be predicted based on extensive literature/database surveys and the use of other tools. The study demonstrates that - without the use of first-principles crystal structure prediction methods - it is still remarkably difficult to predict and understand the outcomes of cocrystallisation attempts involving small and rigid molecules.