Computer Modeling of Halogen Bonds and Other $\sigma$-Hole Interactions

TL;DR

This paper reviews recent advances in understanding sigma-hole interactions, especially halogen bonds, emphasizing theoretical and computational techniques that have driven progress in modeling these noncovalent interactions over the past decade.

Contribution

It provides a comprehensive summary of the last 10 years of research on sigma-hole interactions, highlighting new insights and computational methods.

Findings

Enhanced understanding of sigma-hole interactions across various atoms.

Development of advanced computational models for noncovalent interactions.

Increased interest and research in halogen and related bonds.

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 {\sigma}-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 {\sigma}-hole. We pay particular attention to theoretical and computational techniques, which play a crucial role in the field.