The Origin of the σ‐Hole in Halogen Atoms: a Valence Bond Perspective

The Origin of the σ‐Hole in Halogen Atoms: a Valence Bond Perspective

Abstract A detailed Valence Bond‐Spin Coupled analysis of a series of halogenated molecules is here reported, allowing to get a rigorous ab initio demonstration of the qualitative models previously proposed to explain the origin of halogen bonding. The concepts of σ‐hole and negative belt observed a...

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Bibliographic Details
Main Authors: Dr. Davide Franchini, Dr. Alessandra Forni, Dr. Alessandro Genoni, Prof. Stefano Pieraccini, Dr. Enrico Gandini, Prof. Maurizio Sironi
Format: Article
Language:English
Published: Wiley-VCH 2020-04-01
Series:ChemistryOpen
Subjects:
halogen bonding
valence bond theory
spin-coupled method
intermolecular interactions
quantum mechanics
Online Access:https://doi.org/10.1002/open.202000062

Internet

https://doi.org/10.1002/open.202000062

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