Chemical Communications· 2014Q1
Energy frameworks: insights into interaction anisotropy and the mechanical properties of molecular crystals
- 738citations
- Q1SCImago
- 2014year
Short summary
A new 'energy framework' method visualizes intermolecular interaction energies to explain why molecular crystals bend or break, and how polymorphs differ in tabletability.
AI-generated from the title and abstract; the full text is not read.
Key points
- Introduces 'energy frameworks' to represent intermolecular interaction energies in crystals.
- Graphical representation visualizes the magnitude and anisotropy of pairwise interaction energies.
- Method explains crystal mechanical properties like bending, shearing, and brittleness at a molecular level.
- Applicable to understanding differences in polymorph tabletability.
AI-generated from the title and abstract; the full text is not read.
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.
The authors' abstract, as published at the source. Chemical Communications, 2014 · DOI ↗
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Field: Physical and Theoretical Chemistry
Physical and Theoretical ChemistryChemistry