Experimental (NMR) and Theoretical (MD Simulations) Studies on the Conformational Preference of Three Cycloalkanols when Included in β-Cyclodextrin
| Autor: | Mariluz Zubiaur, Francisco Sánchez-Ferrando, Kepa K. Burusco, Albert Virgili, Ivan Beà, Carlos Jaime, Miguel de Federico |
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| Rok vydání: | 2005 |
| Předmět: |
Coupling constant
chemistry.chemical_classification Cyclodextrin Intermolecular force Cyclohexanol General Chemistry Condensed Matter Physics chemistry.chemical_compound Molecular dynamics Crystallography chemistry Cyclopentanol Computational chemistry Host–guest chemistry Conformational isomerism Food Science |
| Zdroj: | Journal of Inclusion Phenomena. 51:241-247 |
| ISSN: | 1573-1111 0923-0750 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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