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. © 1991.
|Journal||Journal of Molecular Structure|
|Publication status||Published - 15 Aug 1991|