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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).

Record type: Article


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.

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Published date: 10 October 2008
Keywords: acetic acid, cocrystals, crystal structure prediction, solvates, stoichiometry, urea
Organisations: Organic Chemistry: Synthesis, Catalysis and Flow, Computational Systems Chemistry


Local EPrints ID: 343439
ISSN: 0947-6539
PURE UUID: bfd95de8-5b50-4d49-b3b9-e0a7409d9a22
ORCID for Graeme M. Day: ORCID iD

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Date deposited: 08 Oct 2012 11:28
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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