The properties of cyclodextrin multimodal inclusion complexes were correctly reproduced by MM2-(85) calculations. In spite of the two largest inherent limitations (use of a model and absence of solvent), the method used allows for the correct determination of the complex geometry not only within totally different molecules but also when the differences in the complexes are subtle as a consequence of being produced by the complexation of enantiomeric forms. © 1995, American Chemical Society. All rights reserved.
|Journal||Journal of Organic Chemistry|
|Publication status||Published - 1 Jun 1995|
Pérez, F., Jaime, C., & Sánchez-Ruiz, X. (1995). MM2 Calculations on Cyclodextrins: Multimodal Inclusion Complexes. Journal of Organic Chemistry, 60(12), 3840-3845. https://doi.org/10.1021/jo00117a040