Back to Search
Start Over
Energy frameworks: insights into interaction anisotropy and the mechanical properties of molecular crystals.
- Source :
-
Chemical Communications . 2015, Vol. 51 Issue 18, p3735-3738. 4p. - Publication Year :
- 2015
-
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. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 13597345
- Volume :
- 51
- Issue :
- 18
- Database :
- Academic Search Index
- Journal :
- Chemical Communications
- Publication Type :
- Academic Journal
- Accession number :
- 101054262
- Full Text :
- https://doi.org/10.1039/c4cc09074h