English

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

Chemical Physics 2017-08-31 v1

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 {\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.

Keywords

Cite

@article{arxiv.1708.09244,
  title  = {Computer Modeling of Halogen Bonds and Other $\sigma$-Hole Interactions},
  author = {Michal H. Kolář and Pavel Hobza},
  journal= {arXiv preprint arXiv:1708.09244},
  year   = {2017}
}

Comments

111 pages, 22 figures, published