title: Predicting inclusion behaviour and framework structures in organic crystals.
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.
authors.affiliation: The Pfizer Institute for Pharmaceutical Materials Science, The Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge, CB2 1EW, UK. cruz@ccdc.cam.ac.uk
authors.forename: Aurora J
authors.initials: AJ
authors.lastname: Cruz-Cabeza
authors.forename: Graeme M
authors.initials: GM
authors.lastname: Day
authors.forename: William
authors.initials: W
authors.lastname: Jones
mesh_terms: D003198:Computer Simulation; D003460:Crystallization; D018360:Crystallography, X-Ray / Q000379:methods*; D008958:Models, Molecular; D011789:Quantum Theory; D013237:Stereoisomerism