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期刊名称: Chemical Reviews
Volume:116    Issue:9        Page:5155-5187
ISSN:0009-2665

Computer Modeling of Halogen Bonds and Other σ-Hole Interactions期刊论文

作者: Kolář Michal H Hobza Pavel
DOI:10.1021/acs.chemrev.5b00560

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页码: 5155-5187
期刊名称: Chemical Reviews
ISSN: 0009-2665
卷期: Volume:116    Issue:9
语言: English
摘要: 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.

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