Computer Modeling of Halogen Bonds and Other σ-Hole Interactions

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…

• AV
  Alexander von Humboldt-Stiftung
• GA
  Grantová Agentura České Republiky

  Award: P208/12/G016
• ES
  European Social Fund

  Award: CZ 1.05/2.1.00/03/0058