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Article

Study of Polymorph Prediction For L-Ascorbic Acid

1
Department of Chemistry and Chemical Biology, Stevens Institute of Technology, Hoboken, New Jersey 07030, USA
2
Highly Filled Materials Institute (HFMI), Stevens Institute of Technology, Hoboken, New Jersey 07030, USA
*
Author to whom correspondence should be addressed.
Int. J. Mol. Sci. 2005, 6(12), 291-302; https://0-doi-org.brum.beds.ac.uk/10.3390/i6120291
Received: 31 October 2005 / Accepted: 29 November 2005 / Published: 6 December 2005
Possible polymorphs of L-ascorbic acid were investigated, considering eight space groups and assuming one molecule in the asymmetric unit. The grid-search method was compared with a Monte Carlo approach as performed in the Biosym / MSI polymorph Predictor. A number of possible crystal structures were found, including the experimental structure. Energy minimizations were performed with a united-atom force field. 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 dynamic 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 polymorph predictions of materials. View Full-Text
Keywords: Polymorph predictor; Crystal structure prediction; L-Ascorbic Acid Polymorph predictor; Crystal structure prediction; L-Ascorbic Acid
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MDPI and ACS Style

Arslantas, A.; Ermler, W.C.; Yazici, R.; Kalyon, D.M. Study of Polymorph Prediction For L-Ascorbic Acid. Int. J. Mol. Sci. 2005, 6, 291-302. https://0-doi-org.brum.beds.ac.uk/10.3390/i6120291

AMA Style

Arslantas A, Ermler WC, Yazici R, Kalyon DM. Study of Polymorph Prediction For L-Ascorbic Acid. International Journal of Molecular Sciences. 2005; 6(12):291-302. https://0-doi-org.brum.beds.ac.uk/10.3390/i6120291

Chicago/Turabian Style

Arslantas, Ali, Walter C. Ermler, Rahmi Yazici, and Dilhan M. Kalyon 2005. "Study of Polymorph Prediction For L-Ascorbic Acid" International Journal of Molecular Sciences 6, no. 12: 291-302. https://0-doi-org.brum.beds.ac.uk/10.3390/i6120291

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