Towards prediction of stoichiometry in crystalline multicomponent complexes
Towards prediction of stoichiometry in crystalline multicomponent complexes
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.
acetic acid, cocrystals, crystal structure prediction, solvates, stoichiometry, urea
8830-8836
Cruz-Cabeza, Aurora J.
6992b540-1934-4172-9655-7fcee52439ba
Day, Graeme M.
e3be79ba-ad12-4461-b735-74d5c4355636
Jones, William
3173abf0-1cfa-45f0-996e-2586b385c21e
10 October 2008
Cruz-Cabeza, Aurora J.
6992b540-1934-4172-9655-7fcee52439ba
Day, Graeme M.
e3be79ba-ad12-4461-b735-74d5c4355636
Jones, William
3173abf0-1cfa-45f0-996e-2586b385c21e
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), .
(doi:10.1002/chem.200800668).
Abstract
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
Identifiers
Local EPrints ID: 343439
URI: http://eprints.soton.ac.uk/id/eprint/343439
ISSN: 0947-6539
PURE UUID: bfd95de8-5b50-4d49-b3b9-e0a7409d9a22
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Date deposited: 08 Oct 2012 11:28
Last modified: 15 Mar 2024 03:44
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Contributors
Author:
Aurora J. Cruz-Cabeza
Author:
William Jones
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