Jump to main content
Jump to site search

Issue 18, 2015
Previous Article Next Article

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

Author affiliations

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

Back to tab navigation

Supplementary files

Publication details

The article was received on 14 Nov 2014, accepted on 12 Dec 2014 and first published on 12 Dec 2014


Article type: Communication
DOI: 10.1039/C4CC09074H
Chem. Commun., 2015,51, 3735-3738

  •   Request permissions

    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

Search articles by author

Spotlight

Advertisements