title: Computer Modeling of Halogen Bonds and Other σ-Hole Interactions.
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.
authors: Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic , Flemingovo nám. 2, 16610 Prague, Czech Republic.|Institute of Neuroscience and Medicine (INM-9) and Institute for Advanced Simulations (IAS-5), Forschungszentrum Jülich GmbH , 52428 Jülich, Federal Republic of Germany.
authors: Michal H
authors: MH
authors: Kolář
authors: Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic , Flemingovo nám. 2, 16610 Prague, Czech Republic.|Department of Physical Chemistry, Regional Centre of Advanced Technologies and Materials, Palacky University , 771 46 Olomouc, Czech Republic.
authors: Pavel
authors: P
authors: Hobza