Computer Modeling of Halogen Bonds and Other sigma-Hole Interactions

0460702 - ÚOCHB 2017 RIV US eng J - Journal Article
Kolář, Michal H. - Hobza, Pavel
Computer Modeling of Halogen Bonds and Other sigma-Hole Interactions.
Chemical Reviews. Roč. 116, č. 9 (2016), s. 5155-5187. ISSN 0009-2665. E-ISSN 1520-6890
R&D Projects: GA ČR(CZ) GBP208/12/G016
Institutional support: RVO:61388963
Keywords : density functional theory * adapted perturbation theory * intermolecular interactions
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 47.928, year: 2016

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.
Permanent Link: http://hdl.handle.net/11104/0260718