TY  - JOUR
AU  - Kolář, Michal H.
AU  - Hobza, Pavel
TI  - Computer Modeling of Halogen Bonds and Other σ-Hole Interactions
JO  - Chemical reviews
VL  - 116
IS  - 9
SN  - 1520-6890
CY  - Washington, DC
PB  - ACS Publ.
M1  - FZJ-2016-05810
SP  - 5155 - 5187
PY  - 2016
AB  - 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.
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000375888300009
C6  - pmid:26840433
DO  - DOI:10.1021/acs.chemrev.5b00560
UR  - https://juser.fz-juelich.de/record/820518
ER  -