Cruz-Cabeza, Aurora J., Day, Graeme M. and Jones, William
Predicting inclusion behaviour and framework structures in organic crystals
Chemistry - A European Journal, 15, (47), . (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):
||ab initio calculations, crystal structure prediction, host–guest systems, inclusion compounds, inclusion frameworks
||Organic Chemistry: Synthesis, Catalysis and Flow, Computational Systems Chemistry
|7 December 2009||Published|
||08 Oct 2012 14:11
||17 Apr 2017 16:34
|Further Information:||Google Scholar|
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