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Crystal structure predictions for acetic acid
Author(s) -
Mooij Wijnand T. M.,
van Eijck Bouke P.,
Price Sarah L.,
Verwer Paul,
Kroon Jan
Publication year - 1998
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/(sici)1096-987x(199803)19:4<459::aid-jcc6>3.0.co;2-r
Subject(s) - acetic acid , crystal structure , crystal (programming language) , chemistry , crystallography , computer science , organic chemistry , programming language
Possible crystal structures of acetic acid were generated, considering eight space groups and assuming one molecule in the asymmetric unit. Our grid‐search method was compared with a Monte Carlo approach as implemented in the Biosym/MSI Polymorph Predictor. This revealed no sampling deficiencies. A large number of possible crystal structures were found (∼100 within only 5 kJ/mol), including the experimental structure. Energy minimizations were done with a united‐atoms force field (GROMOS), an all‐atoms force field (AMBER), and a potential that describes the electrostatic interactions with distributed multipoles (DMA). In all cases, the experimental structure had a low lattice energy. The number of hypothetical crystal structures was reduced considerably by removing space‐group symmetry constraints, or by a primitive molecular dynamics shake‐up. Nevertheless, sufficient structures of equal or lower energy compared with the experimental structure remained to suggest that other factors need to be considered for genuine structure prediction. © 1998 John Wiley & Sons, Inc. J Comput Chem 19: 459–474, 1998