Yet another perspective on hole interactions, part II: lp-hole vs. lp-hole interactions

Most of the experimental and theoretical work in hole interactions (HIs) is mainly focused on exploiting the nature and characteristics of sigma and pi-holes. In this perspective, we focus our attention on understanding the origin and properties of lone-pair holes. These holes are present on an atom opposite to its lone-pair region. Utilizing some new and old examples, such as X3N/PMIDLINE HORIZONTAL ELLIPSISF- (X = F/Cl/Br/I), F-Cl/Br/IMIDLINE HORIZONTAL ELLIPSISH3PMIDLINE HORIZONTAL ELLIPSISNCH and H3B-NBr3 along with other molecular systems, we explored to what extent these lp-holes participate in lp-hole interactions, if they participate at all.

Automated summary

Most studies on hole interactions (HIs) have focused on understanding the nature and characteristics of sigma and pi-holes. However, this perspective explores the origin and properties of lone-pair holes, which are present on an atom opposite to its lone-pair region. By examining various molecular systems, including X3N/PMIDLINE HORIZONTAL ELLIPSISF- (X = F/Cl/Br/I), F-Cl/Br/IMIDLINE HORIZONTAL ELLIPSISH3PMIDLINE HORIZONTAL ELLIPSISNCH, and H3B-NBr3, it is investigated to what extent these lp-holes participate in lp-hole interactions.