β-cyclodextrin inclusion complex with adamantane Intermolecular 1H{ 1H} NOE determinations and molecular mechanics calculations

Abstract

NOE experiments on the β-cyclodextrin (CD) /adamantane complex unequivocally demonstrate that the guest is inside the host cavity. Molecular mechanics calculations indicate the absence of preference by the guest for one single orientation. The host/guest supermolecule has been fully optimized and results show that adamantane is in the narrower half of the β-CD torus.