Molecular mechanics calculations on the differentiation of diastereomeric complexes of cis-decalin with β-cyclodextrin

Frédéric Fotiadu; Mohamed Fathallah; Carlos Jaime

doi:10.1007/BF00708761

Molecular mechanics calculations on the differentiation of diastereomeric complexes of cis-decalin with β-cyclodextrin

Frédéric Fotiadu, Mohamed Fathallah, Carlos Jaime

Department of Chemistry

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

29 Citations (Scopus)

Abstract

Molecular mechanics calculations with the latest available version of Allinger's MM2 force field (MM2(91)) on the diastereomeric complexes of both enantiomeric conformations of cis-decalin with β-cyclodextrin show a small preference (1.67 kJ mol-1) for one of them, in agreement with the available13C-NMR results. Calculations were found to be sensitive to the procedure used. © 1993 Kluwer Academic Publishers.

Original language	English
Pages (from-to)	55-62
Journal	Journal of Inclusion Phenomena and Molecular Recognition in Chemistry
Volume	16
Issue number	1
DOIs	https://doi.org/10.1007/BF00708761
Publication status	Published - 1 Mar 1993

Keywords

β-Cyclodextrin
decalin
inclusion compounds
molecular mechanics

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10.1007/BF00708761

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abstract = "Molecular mechanics calculations with the latest available version of Allinger's MM2 force field (MM2(91)) on the diastereomeric complexes of both enantiomeric conformations of cis-decalin with β-cyclodextrin show a small preference (1.67 kJ mol-1) for one of them, in agreement with the available13C-NMR results. Calculations were found to be sensitive to the procedure used. {\textcopyright} 1993 Kluwer Academic Publishers.",

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Molecular mechanics calculations on the differentiation of diastereomeric complexes of cis-decalin with β-cyclodextrin. / Fotiadu, Frédéric; Fathallah, Mohamed; Jaime, Carlos.

In: Journal of Inclusion Phenomena and Molecular Recognition in Chemistry, Vol. 16, No. 1, 01.03.1993, p. 55-62.

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

TY - JOUR

T1 - Molecular mechanics calculations on the differentiation of diastereomeric complexes of cis-decalin with β-cyclodextrin

AU - Fotiadu, Frédéric

AU - Fathallah, Mohamed

AU - Jaime, Carlos

PY - 1993/3/1

Y1 - 1993/3/1

N2 - Molecular mechanics calculations with the latest available version of Allinger's MM2 force field (MM2(91)) on the diastereomeric complexes of both enantiomeric conformations of cis-decalin with β-cyclodextrin show a small preference (1.67 kJ mol-1) for one of them, in agreement with the available13C-NMR results. Calculations were found to be sensitive to the procedure used. © 1993 Kluwer Academic Publishers.

AB - Molecular mechanics calculations with the latest available version of Allinger's MM2 force field (MM2(91)) on the diastereomeric complexes of both enantiomeric conformations of cis-decalin with β-cyclodextrin show a small preference (1.67 kJ mol-1) for one of them, in agreement with the available13C-NMR results. Calculations were found to be sensitive to the procedure used. © 1993 Kluwer Academic Publishers.

KW - β-Cyclodextrin

KW - decalin

KW - inclusion compounds

KW - molecular mechanics

U2 - 10.1007/BF00708761

DO - 10.1007/BF00708761

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