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Predicting Inclusion Behaviour and Framework Structures in Organic Crystals
Author(s) -
CruzCabeza Aurora J.,
Day Graeme M.,
Jones William
Publication year - 2009
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.200901703
Subject(s) - crystal structure prediction , molecule , inclusion (mineral) , crystallization , lattice energy , ab initio , crystal structure , chemical physics , crystal (programming language) , materials science , energy landscape , organic molecules , lattice (music) , computational chemistry , chemistry , computer science , crystallography , thermodynamics , physics , organic chemistry , mineralogy , acoustics , programming language
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.