Predicting inclusion behaviour and framework structures in organic crystals


Cruz-Cabeza, Aurora J., Day, Graeme M. and Jones, William (2009) Predicting inclusion behaviour and framework structures in organic crystals. Chemistry - A European Journal, 15, (47), 13033-13040. (doi:10.1002/chem.200901703).

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Description/Abstract

We have used well-established computational methods to generate and explore the crystal structure landscapes of four organic molecules of well-known inclusion behaviour. Using these methods, we are able to generate both close-packed crystal structures and high-energy open frameworks containing voids of molecular dimensions. Some of these high-energy open frameworks correspond to real structures observed experimentally when the appropriate guest molecules are present during crystallisation. We propose a combination of crystal structure prediction methodologies with structure rankings based on relative lattice energy and solvent-accessible volume as a way of selecting likely inclusion frameworks completely ab initio. This methodology can be used as part of a rational strategy in the design of inclusion compounds, and also for the anticipation of inclusion behaviour in organic molecules.

Item Type: Article
ISSNs: 0947-6539 (print)
1521-3765 (electronic)
Keywords: ab initio calculations, crystal structure prediction, host–guest systems, inclusion compounds, inclusion frameworks
Subjects: Q Science > QD Chemistry
Divisions: Faculty of Natural and Environmental Sciences > Chemistry > Computational Systems Chemistry
Faculty of Natural and Environmental Sciences > Chemistry > Molecular Assembly, Function & Structure
ePrint ID: 343434
Date Deposited: 08 Oct 2012 14:11
Last Modified: 27 Mar 2014 20:25
URI: http://eprints.soton.ac.uk/id/eprint/343434

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