Relating the shape of a molecule and its reactivity -Haddon's Curvature and the Pyramidalization Angle. - Archive ouverte HAL Accéder directement au contenu
Pré-Publication, Document De Travail Année : 2020

Relating the shape of a molecule and its reactivity -Haddon's Curvature and the Pyramidalization Angle.

Résumé

The pyramidalization angle and spherical curvature are well known quantities used to characterize the local geometry of a molecule and to provide a measure of regio-chemical activity of molecules. In this paper, we give a self contain presentation of these two concepts and discuss their limitations. These limitations can be bypass thanks to the introduction of the notions of angular defect and discrete Gauss curvature coming from discrete differential geometry. In particular, these quantities can be easily computed for arbitrary molecules, trivalent or not, with bond of equal lengths or not. All these quantities have been implemented. We then compute all these quantities over the Tománek database covering an almost exhaustive list of fullerene molecules. In particular, we discuss the interdependence of the pyramidalization angle with the spherical curvature, angular defect and hybridization numbers. We also explore the dependence of the pyramidalization angle with respect to some characteristics of the molecule like the number of atoms, group of symmetry and with respect to the geometrical optimization process.
Fichier principal
Vignette du fichier
Sabalot-Vallverdu-Begue-Cresson.pdf (1.27 Mo) Télécharger le fichier
SI-Sabalot-Vallverdu-Begue-Cresson.pdf (2.43 Mo) Télécharger le fichier
Origine : Fichiers produits par l'(les) auteur(s)
Loading...

Dates et versions

hal-02490358 , version 1 (10-03-2020)

Identifiants

  • HAL Id : hal-02490358 , version 1

Citer

Julia Sabalot-Cuzzubbo, Germain Vallverdu, Didier Bégué, Jacky Cresson. Relating the shape of a molecule and its reactivity -Haddon's Curvature and the Pyramidalization Angle.. 2020. ⟨hal-02490358⟩
152 Consultations
209 Téléchargements

Partager

Gmail Facebook X LinkedIn More