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arXiv · 1708.09244

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

Michal H. Kolář·Pavel Hobza
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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.

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Michal H. Kolář, Pavel Hobza. 2017-08-30. Computer Modeling of Halogen Bonds and Other $\sigma$-Hole Interactions. https://doi.org/10.1021/acs.chemrev.5b00560

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