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

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

doi:10.1016/0022-2860(91)80039-7

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

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

Department of Chemistry

Research output: Contribution to journal › Article › Research › peer-review

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 language	English
Pages (from-to)	317-329
Journal	Journal of Molecular Structure
Volume	248
Issue number	3-4
DOIs	https://doi.org/10.1016/0022-2860(91)80039-7
Publication status	Published - 15 Aug 1991

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

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. {\textcopyright} 1991.",

author = "C. Jaime and J. Redondo and F. S{\'a}nchez-Ferrando and A. Virgili",

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AU - Jaime, C.

AU - Redondo, J.

AU - Sánchez-Ferrando, F.

AU - Virgili, A.

PY - 1991/8/15

Y1 - 1991/8/15

N2 - 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.

AB - 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.

U2 - 10.1016/0022-2860(91)80039-7

DO - 10.1016/0022-2860(91)80039-7

M3 - Article

VL - 248

SP - 317

EP - 329

IS - 3-4

ER -

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

Abstract

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