Conformational equilibria and cyclodextrin inclusion complexes. Computational study by force field calculations (MM3(92))

Xavier Sánchez-Ruiz; Mar Ramos; Carlos Jaime

doi:10.1016/S0022-2860(97)00277-9

Conformational equilibria and cyclodextrin inclusion complexes. Computational study by force field calculations (MM3(92))

Xavier Sánchez-Ruiz, Mar Ramos, Carlos Jaime

Department of Chemistry

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

20 Citations (Scopus)

Abstract

The effect of cyclodextrin (α-, β-, and γ-CD) inclusion complex formation on the conformational equilibria of simple aliphatic and alicyclic hydrocarbons (C4H10,C5H12, C6H12, and C7H14) was studied by means of empirical force field calculations applying the MM3 force field. Conformational equilibria were slightly modified in most of the cases studied, but no theoretical evidence for the experimental determination of such changes was obtained. The generally accepted assumption of complexing the most stable conformer is supported by computations.

Original language	English
Pages (from-to)	93-101
Journal	Journal of Molecular Structure
Volume	442
Issue number	1-3
DOIs	https://doi.org/10.1016/S0022-2860(97)00277-9
Publication status	Published - 3 Feb 1998

Keywords

Conformational equilibria
Cyclodextrins
Force field calculations
Inclusion complexes
Molecular mechanics

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10.1016/S0022-2860(97)00277-9

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title = "Conformational equilibria and cyclodextrin inclusion complexes. Computational study by force field calculations (MM3(92))",

abstract = "The effect of cyclodextrin (α-, β-, and γ-CD) inclusion complex formation on the conformational equilibria of simple aliphatic and alicyclic hydrocarbons (C4H10,C5H12, C6H12, and C7H14) was studied by means of empirical force field calculations applying the MM3 force field. Conformational equilibria were slightly modified in most of the cases studied, but no theoretical evidence for the experimental determination of such changes was obtained. The generally accepted assumption of complexing the most stable conformer is supported by computations.",

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T1 - Conformational equilibria and cyclodextrin inclusion complexes. Computational study by force field calculations (MM3(92))

AU - Sánchez-Ruiz, Xavier

AU - Ramos, Mar

AU - Jaime, Carlos

PY - 1998/2/3

Y1 - 1998/2/3

N2 - The effect of cyclodextrin (α-, β-, and γ-CD) inclusion complex formation on the conformational equilibria of simple aliphatic and alicyclic hydrocarbons (C4H10,C5H12, C6H12, and C7H14) was studied by means of empirical force field calculations applying the MM3 force field. Conformational equilibria were slightly modified in most of the cases studied, but no theoretical evidence for the experimental determination of such changes was obtained. The generally accepted assumption of complexing the most stable conformer is supported by computations.

AB - The effect of cyclodextrin (α-, β-, and γ-CD) inclusion complex formation on the conformational equilibria of simple aliphatic and alicyclic hydrocarbons (C4H10,C5H12, C6H12, and C7H14) was studied by means of empirical force field calculations applying the MM3 force field. Conformational equilibria were slightly modified in most of the cases studied, but no theoretical evidence for the experimental determination of such changes was obtained. The generally accepted assumption of complexing the most stable conformer is supported by computations.

KW - Conformational equilibria

KW - Cyclodextrins

KW - Force field calculations

KW - Inclusion complexes

KW - Molecular mechanics

U2 - 10.1016/S0022-2860(97)00277-9

DO - 10.1016/S0022-2860(97)00277-9

M3 - Article

VL - 442

SP - 93

EP - 101

IS - 1-3

ER -