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), pp. 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.

Item Type: Article
Digital Object Identifier (DOI): doi:10.1002/chem.200800668
ISSNs: 0947-6539 (print)
Keywords: acetic acid, cocrystals, crystal structure prediction, solvates, stoichiometry, urea
Subjects: Q Science > QD Chemistry
Organisations: Organic Chemistry: Synthesis, Catalysis and Flow, Computational Systems Chemistry
ePrint ID: 343439
Date :
Date Event
10 October 2008Published
Date Deposited: 08 Oct 2012 11:28
Last Modified: 17 Apr 2017 16:34
Further Information:Google Scholar

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