The inclusion complexes between three cycloalkanols (cyclopentanol, cyclohexanol and cycloheptanol) and β-cyclodextrin (β-CD) have been studied by NMR experiments, and by molecular dynamics (MD) simulations. Complexes present medium to small association constants. All experimental data show the equatorial conformer as the most stable after complexation because no changes were detected in the coupling constants of the H1 protons. Intermolecular ROE experiments suggest that while cyclopentanol is deeply included into the β-CD cavity, cyclohexanol and cycloheptanol occupy mainly the wider entrance. The MD simulations agree with the experimental data (equatorial conformers are always the most stable), and average geometries coincide with those deduced from the ROE experiments. © Springer 2005.
|Journal||Journal of Inclusion Phenomena and Molecular Recognition in Chemistry|
|Publication status||Published - 1 Apr 2005|
- Host-guest chemistry
- Inclusion complexes
- Molecular dynamics