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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Description/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.
| Item Type: | Article |
|---|---|
| ISSNs: | 0947-6539 (print) 1521-3765 (electronic) |
| 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 |
| Item ID: | 343439 |
| 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 |
| Status: | Published |
| URI: | http://eprints.soton.ac.uk/id/eprint/343439 |
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