Computational modelling of solvent effects in a prolific solvatomorphic porous organic cage,Faraday Discussions

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Computational modelling of solvent effects in a prolific solvatomorphic porous organic cage
Faraday Discussions ( IF 3.3 ) Pub Date : 2018-04-16 , DOI: 10.1039/c8fd00031j
David P McMahon ₁ , Andrew Stephenson , Samantha Y Chong , Marc A Little , James T A Jones , Andrew I Cooper , Graeme M Day

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Crystal structure prediction methods can enable the in silico design of functional molecular crystals, but solvent effects can have a major influence on relative lattice energies, sometimes thwarting predictions. This is particularly true for porous solids, where solvent included in the pores can have an important energetic contribution. We present a Monte Carlo solvent insertion procedure for predicting the solvent filling of porous structures from crystal structure prediction landscapes, tested using a highly solvatomorphic porous organic cage molecule, CC1. Using this method, we can understand why the predicted global energy minimum structure for CC1 is never observed from solvent crystallisation. We also explain the formation of three different solvatomorphs of CC1 from three structurally-similar chlorinated solvents. Calculated solvent stabilisation energies are found to correlate with experimental results from thermogravimetric analysis, suggesting a future computational framework for a priori materials design that factors in solvation effects.

中文翻译：

多产溶剂化多孔有机笼中溶剂效应的计算模型

晶体结构预测方法可以实现功能分子晶体的计算机设计，但溶剂效应会对相对晶格能产生重大影响，有时会阻碍预测。对于多孔固体来说尤其如此，其中孔隙中包含的溶剂可以产生重要的能量贡献。我们提出了一种蒙特卡罗溶剂插入程序，用于根据晶体结构预测景观预测多孔结构的溶剂填充，并使用高度溶剂化的多孔有机笼分子CC1进行测试。使用这种方法，我们可以理解为什么从溶剂结晶中从未观察到CC1的预测全局能量最小结构。我们还解释了三种结构相似的氯化溶剂中CC1的三种不同溶剂化物的形成。计算出的溶剂稳定能与热重分析的实验结果相关，这表明了考虑溶剂化效应的先验材料设计的未来计算框架。

更新日期：2018-10-26

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