Chemical Reviews· 2016Q1· Review
σ-Hole Bond vs π-Hole Bond: A Comparison Based on Halogen Bond
- 623citations
- Q1SCImago
- 2016year
Short summary
σ-hole bonds and π-hole bonds are directional noncovalent interactions arising from positive electrostatic potential regions on molecules, distinct from halogen bonds.
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Key points
- σ-holes are positive potential regions along a σ-bond extension.
- π-holes are positive potential regions perpendicular to the σ-framework.
- Both σ-hole and π-hole bonds are directional noncovalent interactions.
- The review analyzes interaction components and applications in anion recognition.
AI-generated from the title and abstract; the full text is not read.
Abstract
The σ-hole and π-hole are the regions with positive surface electrostatic potential on the molecule entity; the former specifically refers to the positive region of a molecular entity along extension of the Y-Ge/P/Se/X covalent σ-bond (Y = electron-rich group; Ge/P/Se/X = Groups IV-VII), while the latter refers to the positive region in the direction perpendicular to the σ-framework of the molecular entity. The directional noncovalent interactions between the σ-hole or π-hole and the negative or electron-rich sites are named σ-hole bond or π-hole bond, respectively. The contributions from electrostatic, charge transfer, and other terms or Coulombic interaction to the σ-hole bond and π-hole bond were reviewed first followed by a brief discussion on the interplay between the σ-hole bond and the π-hole bond as well as application of the two types of noncovalent interactions in the field of anion recognition. It is expected that this review could stimulate further development of the σ-hole bond and π-hole bond in theoretical exploration and practical application in the future.
The authors' abstract, as published at the source. Chemical Reviews, 2016 · DOI ↗
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Field: Physical and Theoretical Chemistry
Physical and Theoretical ChemistryChemistry