Issue 18, 2015

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.

Graphical abstract: Energy frameworks: insights into interaction anisotropy and the mechanical properties of molecular crystals

Supplementary files

Article information

Article type
Communication
Submitted
14 Nov 2014
Accepted
12 Dec 2014
First published
12 Dec 2014

Chem. Commun., 2015,51, 3735-3738

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

M. J. Turner, S. P. Thomas, M. W. Shi, D. Jayatilaka and M. A. Spackman, Chem. Commun., 2015, 51, 3735 DOI: 10.1039/C4CC09074H

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