title: Complexation between tert-butyl ketones and beta-cyclodextrin. Structural study by NMR and MD simulations
abstract: A structural study (NMR and MD) of the complexation between tert-butyl ketones and beta-cyclodextrin has been performed. A priority order for the alkyl and phenyl groups composing the ketones has been determined based on association constants: Ph- > C(6)H(11)- = 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.
authors: Departament de Quimica, Universitat Autonoma de Barcelona, 08193 Bellaterra (Barcelona), Spain.
authors: M
authors: Zubiaur
authors: C
authors: Jaime