Abstract
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.
Original language | English |
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Pages (from-to) | 55-62 |
Journal | Journal of Inclusion Phenomena and Molecular Recognition in Chemistry |
Volume | 16 |
Issue number | 1 |
DOIs | |
Publication status | Published - 1 Mar 1993 |
Keywords
- β-Cyclodextrin
- decalin
- inclusion compounds
- molecular mechanics