Crystal structure predictions using five space groups with two independent molecules. The case of small organic acids

Journal of Computational Chemistry
Bouke P van Eijck

Abstract

Crystal structure generations with two independent molecules have been performed for a series of carboxylic acids, using a slightly modified version of the OPLS force field. It was found that in this way the experimental structures with one independent molecule were produced as special cases, except for the molecules with four or more internal degrees of freedom. This work shows that a search with two independent molecules in only five space groups, although costly in computer power, can automatically also find structures with one independent molecule in many supergroups. Considering the observed abundances of structural classes, such a search should cover more than 95% of the possible homomolecular crystal structures.

References

Jul 6, 2000·Acta Crystallographica. Section B, Structural Science·C H Gorbitz, H P Hersleth
Jul 6, 2000·Acta Crystallographica. Section B, Structural Science· Van Eijck BP, J Kroon
Aug 6, 2000·Acta Crystallographica. Section A, Foundations of Crystallography·D Gao, D E Williams

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Citations

Feb 14, 2004·Advanced Drug Delivery Reviews·Sarah L Price
Mar 31, 2007·Physical Chemistry Chemical Physics : PCCP·G M DayW Jones
Nov 22, 2011·Acta Crystallographica. Section B, Structural Science·David A BardwellIlia K Zhitkov
Apr 5, 2011·The Journal of Chemical Physics·Sandeep Kumar ReddySundaram Balasubramanian
Aug 30, 2008·Chemistry : a European Journal·Aurora J Cruz-CabezaWilliam Jones
Dec 7, 2018·Journal of Computer-aided Molecular Design·Pnina Dauber-Osguthorpe, A T Hagler
Sep 25, 2009·The International Journal of Neuropsychopharmacology·Vidhi SinghKelvin Chan
Feb 6, 2016·The Cochrane Database of Systematic Reviews·Pedro V S MagalhãesFlávio Kapczinski
May 12, 2009·Journal of Chemical Theory and Computation·Panagiotis G KaramertzanisSarah L Price
Jul 21, 2006·The Journal of Physical Chemistry. B·Panagiotis G Karamertzanis, Sarah L Price

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