Resum
The enantiodifferentiation observed in the complexation of cizolirtine and its parent carbinol with β-cyclodextrin is due to differences in the average structure of each diastereomeric complex, as deduced from molecular dynamics simulations. Bimodal complexation is possible for all these molecules; both computations and experiments indicate the inclusion of the phenyl group. Two distinct inclusion orientations of this group were considered; although the preferred orientation was determined, the other one may contribute to the final average structure depending on the enantiomeric guest molecule.
Idioma original | Anglès |
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Pàgines (de-a) | 33-39 |
Revista | Supramolecular Chemistry |
Volum | 14 |
Número | 1 |
DOIs | |
Estat de la publicació | Publicada - 1 de febr. 2002 |