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

C. Jaime, J. Redondo, F. Sánchez-Ferrando, A. Virgili

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48 Citations (Scopus)

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. © 1991.
Original languageEnglish
Pages (from-to)317-329
JournalJournal of Molecular Structure
Volume248
Issue number3-4
DOIs
Publication statusPublished - 15 Aug 1991

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