NMR studies of cyclodextrins and cyclodextrin complexes

Article Abstract:

Nuclear magnetic resonance (NMR) spectroscopy has been observed to be the most important technique for studying the structure of cyclodextrins (CDs). The 1H and 13C NMR spectra of free and of substituted cyclodextrins are reviewed. Then, the NMR spectra of cyclodextrin complexes were examined. These include NMR shift titrations, quantitative analysis of complexation-induced 1H and 13C NMR shifts, dynamics of complex formation, relaxation times and inclusion with modified cyclodextrins. The chemistry and usage of cyclodextrin intrusion complexes were also reviewed.

Usage, Nuclear magnetic resonance spectroscopy

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Complexation thermodynamics of cyclodextrins

Article Abstract:

The complexation thermodynamics of cyclodextrins have been investigated utilizing various experimental methods with a large number of guest molecules. However, the accuracy of a large percentage of the thermodynamic data need to be validated. Some of factors which may affect the correlation between the thermodynamic quantities, and the structural and electronic characteristics of the guest molecules include hydrophobicity, the shape-matching and steric effects upon host-guest interaction, and the hydrogen-bonding capability of an aromatic hydroxyl group.

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Applications of computational chemistry to the study of cyclodextrins

Article Abstract:

Computational chemistry with regards to cyclodextrins was reviewed. Both quantum-based methods and empirical force field techniques were utilized. Cyclodextrins appear to be simple because of their inherent symmetries. However, computational chemistry studies revealed several internal degrees of freedom which make structure prediction difficult. Quantum-based and force field techniques have also been employed to study the structure and dynamics of guest-host complexes.

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