Relating the molecular topology and local geometry: Haddon’s pyramidalization angle and the Gaussian curvature

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-contained presentation of these two concepts and discuss their limitation...

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Veröffentlicht in:	The Journal of chemical physics 2020-06, Vol.152 (24), p.244310-244310
Hauptverfasser:	Sabalot-Cuzzubbo, Julia, Salvato-Vallverdu, Germain, Bégué, Didier, Cresson, Jacky
Format:	Artikel
Sprache:	eng
Schlagworte:	Analytical chemistry Atomic properties Chemical activity Chemical Sciences Curvature Differential geometry Fullerenes Geometry Material chemistry Optimization or physical chemistry Physics Polymers Theoretical and Topology
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