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The Origin of the ?-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 ?-hole and negative belt observed around the halogen atoms in the electrostatic potential maps are here interpreted by analysis of the relevant Spin Coupled orbitals.

SUBMITTER: Franchini D 

PROVIDER: S-EPMC7136650 | biostudies-literature | 2020 Apr

REPOSITORIES: biostudies-literature

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

Franchini Davide D   Forni Alessandra A   Genoni Alessandro A   Pieraccini Stefano S   Gandini Enrico E   Sironi Maurizio M  

ChemistryOpen 20200406 4

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 around the halogen atoms in the electrostatic potential maps are here interpreted by analysis of the relevant Spin Coupled orbitals. ...[more]

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