Physical Chemistry Chemical Physics· 2013Q2
Halogen bonding and other σ-hole interactions: a perspective
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- Q2SCImago
- 2013year
Short summary
σ-hole bonds are noncovalent interactions involving a positively charged region (σ-hole) on an atom and a negative site, with halogen bonding being a specific type. These interactions are primarily driven by electrostatics and polarization.
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Key points
- σ-hole bonds involve a positive electrostatic potential region on an atom interacting with a negative site.
- Halogen bonding is a subset of these σ-hole interactions.
- Interaction strength is typically linked to electrostatic potentials, but polarizability can also be crucial.
- In the gas phase, these interactions with neutral bases can be thermodynamically unfavorable due to entropy loss.
AI-generated from the title and abstract; the full text is not read.
Abstract
A σ-hole bond is a noncovalent interaction between a covalently-bonded atom of Groups IV-VII and a negative site, e.g. a lone pair of a Lewis base or an anion. It involves a region of positive electrostatic potential, labeled a σ-hole, on the extension of one of the covalent bonds to the atom. The σ-hole is due to the anisotropy of the atom's charge distribution. Halogen bonding is a subset of σ-hole interactions. Their features and properties can be fully explained in terms of electrostatics and polarization plus dispersion. The strengths of the interactions generally correlate well with the magnitudes of the positive and negative electrostatic potentials of the σ-hole and the negative site. In certain instances, however, polarizabilities must be taken into account explicitly, as the polarization of the negative site reaches a level that can be viewed as a degree of dative sharing (coordinate covalence). In the gas phase, σ-hole interactions with neutral bases are often thermodynamically unfavorable due to the relatively large entropy loss upon complex formation.
The authors' abstract, as published at the source. Physical Chemistry Chemical Physics, 2013 · DOI ↗
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Field: Physical and Theoretical Chemistry
Physical and Theoretical ChemistryChemistry