The inclusion complexes between the most commonly used cyclodextrins (α-, β-, and γ-CD) and 1-bromoadamantane were prepared and studied experimentally by NMR methods and by molecular dynamics simulations (AMBER* force field) with solvation. The NMR results suggest host/guest ratios of 2:1, 1:1, and 1:1 for the complexes with α-, β-, and γ-cyclodextrin, respectively, as well as defined geometries for the complexes. Averaged geometrical data from the molecular dynamics simulations agree with the complexation geometries deduced experimentally.
|Journal||Journal of Organic Chemistry|
|Publication status||Published - 4 Oct 1996|
Ivanov, P. M., Salvatierra, D., & Jaime, C. (1996). Experimental (NMR) and computational (MD) studies on the inclusion complexes of 1-bromoadamantane with α-, β-, and γ-cyclodextrin. Journal of Organic Chemistry, 61(20), 7012-7017. https://doi.org/10.1021/jo960526v