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).

Download

Full text not available from this repository.

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
ePrint ID: 343439
Date Deposited: 08 Oct 2012 11:28
Last Modified: 27 Mar 2014 20:25
URI: http://eprints.soton.ac.uk/id/eprint/343439

Actions (login required)

View Item View Item