J. Phys. IV France
Volume 122, December 2004
|Page(s)||177 - 182|
J. Phys. IV France 122 (2004) 177-182
Application of the DCP model to a metastable racemate of mandelic acidM. Pauchet and G. Coquerel
Unité de Croissance Cristalline et de Modélisation Moléculaire (UC²M²) Sciences et Méthodes Séparatives (SMS) UPRES EA 3233, IRCOF, Université de Rouen, 76821 Mont-Saint-Aignan Cedex, France
Mandelic acid is a chiral molecule often used as a resolving agent in the separation of enantiomers. To date, three different crystalline structures have been characterized: the pure enantiomer and two polymorphs of the racemic compound. However, the metastable racemic and the pure enantiomeric crystal structures share analogies. Because of these similarities, the DCP model has been applied to rebuild the metastable racemic compound by recombining a periodic fragment extracted from the crystal structure of the enantiomer. As computations reveal another very similar crystal lattice of the racemic compound, possible disorder and/or twining and/or polytypism are surmised.
© EDP Sciences 2004