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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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.
|Digital Object Identifier (DOI):||doi:10.1002/chem.200901703|
|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 > Organic Chemistry: Synthesis, Catalysis and Flow
|Date Deposited:||08 Oct 2012 14:11|
|Last Modified:||27 Mar 2014 20:25|
|RDF:||RDF+N-Triples, RDF+N3, RDF+XML, Browse.|
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