Topological analysis of electron density maps of chiral cyclodextrin-guest complexes: a steric interaction evaluation

Laurence Leherte; Thibaud Latour; Daniel Vercauteren

Topological analysis of electron density maps of chiral cyclodextrin-guest complexes: a steric interaction evaluation

Laurence Leherte, Thibaud Latour, Daniel Vercauteren

Research output: Contribution to journal › Article

Abstract

This paper reports interaction energy values for the systems heptakis (2,3,6-tri-O-methyl)-β-cyclodextrin complexed with R- and S-flurbiprofen. An intermolecular steric interaction potential calculation method is applied from the topological analysis of electron density maps and is assessed by comparison with values obtained from the application of conventional molecular mechanics energy minimization procedures. Both topology-based and standard energy minimization methods predict that the crystalline form of the R-flurbiprofen is the most stable one. © 1996.

Original language	English
Pages (from-to)	209-217
Number of pages	9
Journal	Supramolecular Science
Volume	2
Publication status	Published - 1 Sep 1995

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Cyclodextrins

Carrier concentration

Molecular mechanics

Topology

Crystalline materials

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Leherte, L., Latour, T., & Vercauteren, D. (1995). Topological analysis of electron density maps of chiral cyclodextrin-guest complexes: a steric interaction evaluation. Supramolecular Science, 2, 209-217.

Leherte, Laurence ; Latour, Thibaud ; Vercauteren, Daniel. / Topological analysis of electron density maps of chiral cyclodextrin-guest complexes : a steric interaction evaluation. In: Supramolecular Science. 1995 ; Vol. 2. pp. 209-217.

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Leherte, L, Latour, T & Vercauteren, D 1995, 'Topological analysis of electron density maps of chiral cyclodextrin-guest complexes: a steric interaction evaluation', Supramolecular Science, vol. 2, pp. 209-217.

Topological analysis of electron density maps of chiral cyclodextrin-guest complexes : a steric interaction evaluation. / Leherte, Laurence; Latour, Thibaud; Vercauteren, Daniel.

In: Supramolecular Science, Vol. 2, 01.09.1995, p. 209-217.

Research output: Contribution to journal › Article

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Leherte L, Latour T, Vercauteren D. Topological analysis of electron density maps of chiral cyclodextrin-guest complexes: a steric interaction evaluation. Supramolecular Science. 1995 Sep 1;2:209-217.