study of polymorph prediction for l-ascorbic acid研究变形预测l-ascorbic酸.pdfVIP

Int. J. Mol. Sci. 2005, 6, 291-302 International Journal of Molecular Sciences ISSN 1422-0067 © 2005 by MDPI /ijms/ Study of Polymorph Prediction For L-Ascorbic Acid Ali Arslantas 1,* , Walter C. Ermler 1 , Rahmi Yazici 2 and Dilhan M. Kalyon 2 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; Department of Chemistry, Kafkas University, Kars, Turkey, TR 36100. E-mail: arsla33@ Received: 31 October 2005 / Accepted: 29 November 2005 / Published: 06 December 2005 Abstract: 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 stru