A structural study (NMR and MD) of the complexation between tert-butyl ketones and β-cyclodextrin has been performed. A priority order for the alkyl and phenyl groups composing the ketones has been determined based on association constants: Ph- > C6H11- = t-Bu- > Bu-, Pr-, Me-. Geometries for the complexes are proposed based on NOE values and on the MD simulations. Bimodal complexation occurs in all the compounds studied.
|Journal||Journal of Organic Chemistry|
|Publication status||Published - 1 Dec 2000|
Zubiaur, M., & Jaime, C. (2000). Complexation between tert-butyl ketones and β-cyclodextrin. Structural study by NMR and MD simulations. Journal of Organic Chemistry, 65(24), 8139-8145. https://doi.org/10.1021/jo0006021