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

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The Origin of the σ‐Hole in Halogen Atoms: a Valence Bond Perspective
ChemistryOpen ( IF 2.5 ) Pub Date : 2020-04-06 , DOI: 10.1002/open.202000062
Davide Franchini ₁ , Alessandra Forni ₂ , Alessandro Genoni ₃ , Stefano Pieraccini _{1,

2} , Enrico Gandini ₁ , Maurizio Sironi _{1,

2}

Affiliation

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.

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