Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic , Flemingovo nám. 2, 16610 Prague, Czech Republic.
Institute of Neuroscience and Medicine (INM-9) and Institute for Advanced Simulations (IAS-5), Forschungszentrum Jülich GmbH , 52428 Jülich, Federal Republic of Germany.
Chem Rev. 2016 May 11;116(9):5155-87. doi: 10.1021/acs.chemrev.5b00560. Epub 2016 Feb 3.
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.
在非共价相互作用领域，最近出现了一种新的模式。它源于对分子静电势的分析，并引入了一个最近引起了极大关注的标签。这个标签是σ-hole，它最初是与卤素联系在一起的。它引发了人们对卤化化合物的兴趣复兴，后来，当在其他原子团（硫属元素、磷属元素、碳族元素和氖族元素）上也发现了σ-hole 时，它导致了对分子间相互作用的新的研究方向。在这篇综述中，我们总结了过去大约 10 年来在理解与σ-hole 相关的相互作用方面的进展。我们特别关注在该领域中起着关键作用的理论和计算技术。
