Towards prediction of stoichiometry in crystalline multicomponent complexes |
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Authors: | Cruz-Cabeza Aurora J Day Graeme M Jones William |
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Affiliation: | The Pfizer Institute for Pharmaceutical Materials Science, Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, UK. |
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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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Keywords: | acetic acid cocrystals crystal structure prediction solvates stoichiometry urea |
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