title: Energy frameworks: insights into interaction anisotropy and the mechanical properties of molecular crystals.
abstract: 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.
authors.affiliation: School of Chemistry and Biochemistry, The University of Western Australia, Crawley, WA, Australia. mark.spackman@uwa.edu.au.
authors.forename: Michael J
authors.initials: MJ
authors.lastname: Turner
authors.forename: Sajesh P
authors.initials: SP
authors.lastname: Thomas
authors.forename: Ming W
authors.initials: MW
authors.lastname: Shi
authors.forename: Dylan
authors.initials: D
authors.lastname: Jayatilaka
authors.forename: Mark A
authors.initials: MA
authors.lastname: Spackman