Towards prediction of stoichiometry in crystalline multicomponent complexes
Cruz-Cabeza, Aurora J., Day, Graeme M. and Jones, William (2008) Towards prediction of stoichiometry in crystalline multicomponent complexes. Chemistry - A European Journal, 14, (29), 8830-8836. (doi:10.1002/chem.200800668).
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We report on the crystal structure of urea (U) with acetic acid (A), its physical stability and its predictability using computational methods. The crystal structure of urea:acetic acid (U:A) shows hydrogen-bond ribbons and a 1:2 stoichiometry. Crystal structure prediction calculations are presented for two sets of U:A stoichiometries: 1:1 and 1:2. A 1:3 stoichiometry is also partially explored by means of a synthon approach. The calculated lattice energies, along with hydrogen-bond patterns, of crystal structures predicted with the three stoichiometries are presented and analysed to provide a rationalisation for the stoichiometry observed. Exploring stoichiometric diversity using computational methods provides a tool for the rationalisation of stoichiometry preferences in crystalline multicomponent systems and a first step towards their prediction.
|Keywords:||acetic acid, cocrystals, crystal structure prediction, solvates, stoichiometry, urea|
|Subjects:||Q Science > QD Chemistry|
|Divisions:||Faculty of Natural and Environmental Sciences > Chemistry > Computational Systems Chemistry
Faculty of Natural and Environmental Sciences > Chemistry > Molecular Assembly, Function & Structure
|Date Deposited:||08 Oct 2012 11:28|
|Last Modified:||26 Apr 2013 07:09|
|Contributors:||Cruz-Cabeza, Aurora J. (Author)
Day, Graeme M. (Author)
Jones, William (Author)
|Date:||10 October 2008|
|RDF:||RDF+N-Triples, RDF+N3, RDF+XML, Browse.|
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