Chemical Reviews· 2016Q1· Review
Computer Modeling of Halogen Bonds and Other σ-Hole Interactions
- 646citations
- Q1SCImago
- 2016year
Short summary
Computational modeling reveals that σ-holes, electron-deficient regions on atoms, are key to understanding halogen bonds and other noncovalent interactions, driving new research directions.
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Key points
- σ-holes are electron-deficient regions on atoms that explain halogen bonding.
- The concept of σ-holes has expanded research into intermolecular interactions beyond halogens.
- Theoretical and computational techniques are vital for studying σ-hole interactions.
- This review covers approximately 10 years of advances in the field.
AI-generated from the title and abstract; the full text is not read.
Abstract
In the field of noncovalent interactions a new paradigm has recently become popular. It stems from the analysis of molecular electrostatic potentials and introduces a label, which has recently attracted enormous attention. The label is σ-hole, and it was first used in connection with halogens. It initiated a renaissance of interest in halogenated compounds, and later on, when found also on other groups of atoms (chalcogens, pnicogens, tetrels and aerogens), it resulted in a new direction of research of intermolecular interactions. In this review, we summarize advances from about the last 10 years in understanding those interactions related to σ-hole. We pay particular attention to theoretical and computational techniques, which play a crucial role in the field.
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