Experimental (NMR) and computational (MD) studies on the inclusion complexes of 1-bromoadamantane with α-, β-, and γ-cyclodextrin

P. M. Ivanov, D. Salvatierra, C. Jaime

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Abstract

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.
Original languageEnglish
Pages (from-to)7012-7017
JournalJournal of Organic Chemistry
Volume61
Issue number20
DOIs
Publication statusPublished - 4 Oct 1996

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