Energy frameworks: Insights into interaction anisotropy and the mechanical properties of molecular crystals

Michael Turner, Sajesh Thomas, M.W. Shi, Dylan Jayatilaka, Mark Spackman

Research output: Contribution to journalArticle

139 Citations (Scopus)

Abstract

© 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.
Original languageEnglish
Pages (from-to)3735-3738
Number of pages4
JournalChemical Communications
Volume51
Issue number18
DOIs
Publication statusPublished - 4 Mar 2015

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