Towards Prediction of Stoichiometry in Crystalline Multicomponent Complexes

被引：89

作者：

Cruz-Cabeza, Aurora J. ^{[1
]}

Day, Graeme M. ^{[1
]}

Jones, William ^{[1
]}

机构：

[1] Univ Cambridge, Dept Chem, Pfizer Inst Pharmaceut Mat Sci, Cambridge CB2 1EW, England

来源：

CHEMISTRY-A EUROPEAN JOURNAL | 2008年 / 14卷 / 29期

关键词：

acetic acid; cocrystals; crystal structure prediction; solvates; stoichiometry; urea;

D O I：

10.1002/chem.200800668

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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 stoichiome- try is also partially explored by means of a synthon approach. The calculated lattice energies, along with hydrogenbond 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.

引用

页码：8830 / 8836

页数：7

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