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

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

Positive electrostatic potential (<i>V</i>) values are often associated with σ- and π-holes, regions of lower electron density which can interact with electron-rich sites to form noncovalent interactions. Factors impacting σ- and π-holes may thus be monitored in terms of the shape and va...

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Bibliographic Details
Main Authors: Carlo Gatti, Alessandro Dessì, Roberto Dallocchio, Victor Mamane, Sergio Cossu, Robin Weiss, Patrick Pale, Emmanuel Aubert, Paola Peluso
Format: Article
Language:English
Published: MDPI AG 2020-09-01
Series:Molecules
Subjects:
atomic group contributions
bipyridines
chalcogen bond
electrostatic potential
halogen bond
σ-hole
Online Access:https://www.mdpi.com/1420-3049/25/19/4409

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