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 sigma-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.
The Origin of the Sigma-Hole in Halogen Atoms: a Valence Bond Perspective
Forni A;
2020
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 sigma-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.File in questo prodotto:
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ChemistryOpen - 2020 - Franchini - The Origin of the ‐Hole in Halogen Atoms a Valence Bond Perspective.pdf
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