STEREOCHEMICAL FEATURES OF THE PHYSISORPTION OF LINEAR MOLECULES IN β-CYCLODEXTRIN

Elena Alvira (1)

1 Fisica Fundamental II

The aim of the present work is to analyse the dependence of the interaction energy between β-cyclodextrin and linear guest molecules on the atomic distribution of the latter. The intermolecular energy is modelled by a Lennard-Jones potential where the molecular composition is represented by two different pairs of parameters, and a continuum description of the guest and cavity walls. The shape of the interaction potential does not depend on the symmetry of the molecular configuration, but it is related to the position of the larger atoms in the linear guest. For the differences in the interaction energy between isomers to be appreciable, the molecule must be longer than 8 Å and there must be a sudden change rather than multiple variations in the atomic size.

Mots clés: Physical Sciences

Domaines: Autre

Elena Alvira. STEREOCHEMICAL FEATURES OF THE PHYSISORPTION OF LINEAR MOLECULES IN β-CYCLODEXTRIN. Supramolecular Chemistry, 2011, pp.1. ⟨10.1080/10610278.2011.566615⟩. ⟨hal-00693829⟩