© The Royal Society of Chemistry 2015. Wepresent 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.
Turner, M., Thomas, S., Shi, M. W., Jayatilaka, D., & Spackman, M. (2015). Energy frameworks: Insights into interaction anisotropy and the mechanical properties of molecular crystals. Chemical Communications, 51(18), 3735-3738. https://doi.org/10.1039/c4cc09074h