期刊
CHEMICAL COMMUNICATIONS
卷 51, 期 18, 页码 3735-3738出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c4cc09074h
关键词
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资金
- Australian Research Council [DP130103304]
- Danish National Research Foundation (Center for Materials Crystallography) [DNRF-93]
We present an approach to understanding crystal packing via 'energy frameworks', that combines efficient calculation of accurate intermolecular interaction energies with a novel graphical representation of their magnitude. In this manner intriguing questions, such as why some crystals bend with an applied force while others break, and why one polymorph of a drug exhibits exceptional tabletability compared to others, can be addressed in terms of the anisotropy of the topology of pairwise intermolecular interaction energies. This approach is applied to a sample of organic molecular crystals with known bending, shearing and brittle behaviour, to illustrate its use in rationalising their mechanical behaviour at a molecular level.
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