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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), pp. 13033-13040. (doi:10.1002/chem.200901703).

Record type: Article


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


Local EPrints ID: 343434
ISSN: 0947-6539
PURE UUID: 0f4310ac-18ae-44f7-9857-77c8a385b07c
ORCID for Graeme M. Day: ORCID iD

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Date deposited: 08 Oct 2012 14:11
Last modified: 18 Jul 2017 05:22

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Author: Aurora J. Cruz-Cabeza
Author: Graeme M. Day ORCID iD
Author: William Jones

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