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 |
| Item ID: | 343434 |
| Date Deposited: | 08 Oct 2012 14:11 |
| Last Modified: | 26 Apr 2013 07:09 |
| Contributors: | Cruz-Cabeza, Aurora J. (Author) Day, Graeme M. (Author) Jones, William (Author) |
| Date: | 7 December 2009 |
| Status: | Published |
| URI: | http://eprints.soton.ac.uk/id/eprint/343434 |
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