Molecular mechanics calculations with the latest available version of Allinger's MM2 force field (MM2(91)) on the diastereomeric complexes of both enantiomeric conformations of cis-decalin with β-cyclodextrin show a small preference (1.67 kJ mol-1) for one of them, in agreement with the available13C-NMR results. Calculations were found to be sensitive to the procedure used. © 1993 Kluwer Academic Publishers.
|Journal||Journal of Inclusion Phenomena and Molecular Recognition in Chemistry|
|Publication status||Published - 1 Mar 1993|
- inclusion compounds
- molecular mechanics