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

摘要

In the field of noncovalent interactions a new paradigm has recently becomepopular. It stems from the analysis of molecular electrostatic potentials andintroduces a label, which has recently attracted enormous attention. The labelis {\sigma}-hole, and it was first used in connection with halogens. Itinitiated a renaissance of interest in halogenated compounds, and later on,when found also on other groups of atoms (chalcogens, pnicogens, tetrels andaerogens), it resulted in a new direction of research of intermolecularinteractions. In this review, we summarize advances from about the last 10years in understanding those interactions related to {\sigma}-hole. We payparticular attention to theoretical and computational techniques, which play acrucial role in the field.