EXPERIMENTAL (NMR) AND COMPUTATIONAL (MD) STUDIES ON THE INCLUSION COMPLEXES OF 1-BROMOADAMANTANE WITH ALPHA-CYCLODEXTRIN, BETA-CYCLODEXTRIN, AND GAMMA-CYCLODEXTRIN

The inclusion complexes between the most commonly used cyclodextrins ( alpha-, beta-, and gamma-CD) and 1-bromoadamantane were prepared and s tudied experimentally by NMR methods and by molecular dynamics simulat ions (AMBER force field) with solvation. The NMR results suggest host /guest ratios of 2:1, 1:1, and 1:1 for the complexes with alpha-, beta -, and gamma-cyclodextrin, respectively, as well as defined geometries for the complexes. Averaged geometrical data from the molecular dynam ics simulations agree with the complexation geometries deduced experim entally.