The Pfizer Institute for Pharmaceutical Materials Science, The Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge, CB2 1EW, UK.
Chemistry. 2009 Dec 7;15(47):13033-40. doi: 10.1002/chem.200901703.
We have used well-established computational methods to generate and explore the crystal structure landscapes of four organic molecules of well-known inclusion behaviour. Using these methods, we are able to generate both close-packed crystal structures and high-energy open frameworks containing voids of molecular dimensions. Some of these high-energy open frameworks correspond to real structures observed experimentally when the appropriate guest molecules are present during crystallisation. We propose a combination of crystal structure prediction methodologies with structure rankings based on relative lattice energy and solvent-accessible volume as a way of selecting likely inclusion frameworks completely ab initio. This methodology can be used as part of a rational strategy in the design of inclusion compounds, and also for the anticipation of inclusion behaviour in organic molecules.
我们使用了成熟的计算方法来生成和探索四个具有已知包合行为的有机分子的晶体结构景观。通过这些方法，我们能够生成紧密堆积的晶体结构和高能开放框架，其中包含分子尺寸的空隙。当适当的客体分子存在于结晶过程中时，其中一些高能开放框架对应于实验中观察到的真实结构。我们提出了一种将晶体结构预测方法与基于相对晶格能和溶剂可及体积的结构排序相结合的方法，作为完全从头开始选择可能的包合框架的方法。该方法可作为设计包合物的合理策略的一部分，也可用于预测有机分子的包合行为。
