NMR Characterization of the Structure and Dynamics of a Cavitand–SDS Complex

Abstract

A combination of NMR spectroscopy and molecular modelling yields the structure of the host–guest complex formed between sodium dodecyl sulfate and a cavitand. Nuclear Overhauser enhancements and ring-current shifts indicate that bound SDS adopts two conformations. Molecular modelling and an analysis of exchange-broadened NMR line shapes support the kinetic model for the binding.

Keywords:

• Host–guest systems
• Ring-current shift
• Conformation
• Chemical exchange

Acknowledgements

We are indebted to Professor Julius Rebek for a gift of the cavitand used in this study.