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Chapitre D'ouvrage Année : 2023

Valence Bond Description of Halogen Bonding

Résumé

The chapter describes the Valence Bond view of halogen bonding, outlining the results obtained through BOVB and Spin-Coupled studies. VB theory confirms, on a rigorous ab initio basis, previously proposed models developed on simple and intuitive chemical concepts. BOVB calculations demonstrate quantitatively the importance of charge transfer to the interaction, consistently with the Mulliken model. Analysis of the Spin-Coupled orbitals proves the existence of the σ-hole on the halogen atom, in agreement with the Politzer model, and points to a VB picture of halogen bonding as due to a shift/delocalization of the Lewis base lone pair towards the halogen atom.
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Dates et versions

hal-04205463 , version 1 (12-09-2023)

Identifiants

Citer

Alessandra Forni, Alessandro Genoni, Stefano Pieraccini, Maurizio Sironi. Valence Bond Description of Halogen Bonding. Reference Module in Chemistry, Molecular Sciences and Chemical Engineering, Elsevier, 2023, 9780124095472. ⟨10.1016/B978-0-12-821978-2.00064-7⟩. ⟨hal-04205463⟩
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