Issue 7, 2014

Predicting crystal structures of organic compounds

Abstract

Currently, organic crystal structure prediction (CSP) methods are based on searching for the most thermodynamically stable crystal structure, making various approximations in evaluating the crystal energy. The most stable (global minimum) structure provides a prediction of an experimental crystal structure. However, depending on the specific molecule, there may be other structures which are very close in energy. In this case, the other structures on the crystal energy landscape may be polymorphs, components of static or dynamic disorder in observed structures, or there may be no route to nucleating and growing these structures. A major reason for performing CSP studies is as a complement to solid form screening to see which alternative packings to the known polymorphs are thermodynamically feasible.

Graphical abstract: Predicting crystal structures of organic compounds

Article information

Article type
Tutorial Review
Submitted
29 Jul 2013
First published
22 Nov 2013
This article is Open Access
Creative Commons BY-NC license

Chem. Soc. Rev., 2014,43, 2098-2111

Author version available

Predicting crystal structures of organic compounds

S. L. Price, Chem. Soc. Rev., 2014, 43, 2098 DOI: 10.1039/C3CS60279F

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