Factors Impacting σ- and π-Hole Regions as Revealed by the Electrostatic Potential and Its Source Function Reconstruction: The Case of 4,4'-Bipyridine Derivatives.
Gatti C, Dessì A, Dallocchio R, Mamane V, Cossu S, Weiss R, Pale P, Aubert E, Peluso P.
Gatti C, et al.
Molecules. 2020 Sep 25;25(19):4409. doi: 10.3390/molecules25194409.
Molecules. 2020.
PMID: 32992941
Free PMC article.
Further precious insights into such factors are obtained through a rigorous decomposition of the V values in atomic or atomic group contributions, a task here achieved by extending the Bader-Gatti source function (SF) for the electron density to V. In this article, this ge …
Further precious insights into such factors are obtained through a rigorous decomposition of the V values in atomic or atomic group contribu …