Predicting inclusion behaviour and framework structures in organic crystals
Predicting inclusion behaviour and framework structures in organic crystals
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.
ab initio calculations, crystal structure prediction, host–guest systems, inclusion compounds, inclusion frameworks
13033-13040
Cruz-Cabeza, Aurora J.
6992b540-1934-4172-9655-7fcee52439ba
Day, Graeme M.
e3be79ba-ad12-4461-b735-74d5c4355636
Jones, William
3173abf0-1cfa-45f0-996e-2586b385c21e
7 December 2009
Cruz-Cabeza, Aurora J.
6992b540-1934-4172-9655-7fcee52439ba
Day, Graeme M.
e3be79ba-ad12-4461-b735-74d5c4355636
Jones, William
3173abf0-1cfa-45f0-996e-2586b385c21e
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), .
(doi:10.1002/chem.200901703).
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.
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Published date: 7 December 2009
Keywords:
ab initio calculations, crystal structure prediction, host–guest systems, inclusion compounds, inclusion frameworks
Organisations:
Organic Chemistry: Synthesis, Catalysis and Flow, Computational Systems Chemistry
Identifiers
Local EPrints ID: 343434
URI: http://eprints.soton.ac.uk/id/eprint/343434
ISSN: 0947-6539
PURE UUID: 0f4310ac-18ae-44f7-9857-77c8a385b07c
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Date deposited: 08 Oct 2012 14:11
Last modified: 15 Mar 2024 03:44
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Contributors
Author:
Aurora J. Cruz-Cabeza
Author:
William Jones
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