Sie befinden Sich nicht im Netzwerk der Universität Paderborn. Der Zugriff auf elektronische Ressourcen ist gegebenenfalls nur via VPN oder Shibboleth (DFN-AAI) möglich. mehr Informationen...
Estimating electron density at the bond critical point through atomic Hirshfeld surfaces
Ist Teil von
Journal of applied crystallography, 2021-12, Vol.54 (6), p.1600-1605
Ort / Verlag
5 Abbey Square, Chester, Cheshire CH1 2HU, England: International Union of Crystallography
Erscheinungsjahr
2021
Link zum Volltext
Quelle
Wiley-Blackwell Full Collection
Beschreibungen/Notizen
Interatomic surfaces often carry information related to the electron distribution in a molecule or crystal, not only being a visual aid but also enabling quantitative analyses. Under certain conditions, atomic Hirshfeld surfaces present a high resemblance to the interatomic surfaces obtained through the quantum theory of atoms in molecules (QTAIM), with the advantage of being easily calculated, even for crystal structures determined at low resolutions (i.e. when a charge‐density refinement is not performed). Here an empirical relation between the curvedness property of the Hirshfeld surfaces and the electron density at the bond critical point for certain types of covalent and coordination interactions involving carbon atoms has been obtained. The exponential function was tested to estimate the electron density in different crystalline systems, and the highest deviation from reference values obtained through QTAIM was just 16%. Additionally, fine details of this fit may be salient to the difference in electronegativity of the atoms involved in the bond.
The relation between the electron density at the bond critical point estimated using the quantum theory of atoms in molecules and the curvature of atomic Hirshfeld surfaces is explored empirically through the curvedness property at particular points on these surfaces.