Issue 18, 2023
From the journal:

Physical Chemistry Chemical Physics

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

Rahul Shukla, ORCID logo *a   Dongkun Yu,b   Tiancheng Mu ORCID logo b  and  Sebastian Kozuch ORCID logo c  

* Corresponding authors

a NCI Laboratory, Department of Chemistry, GITAM School of Science, GITAM (Deemed to be University), Visakhapatnam, A.P., India
E-mail: rshukla2@gitam.edu

b Department of Chemistry, Renmin University of China, Beijing, China

c Department of Chemistry, Ben-Gurion University of the Negev, Beer-Sheva 841051, Israel

Abstract

Most of the experimental and theoretical work in hole interactions (HIs) is mainly focused on exploiting the nature and characteristics of σ and π-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/P⋯F− (X = F/Cl/Br/I), F-Cl/Br/I⋯H3P⋯NCH 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.

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

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Article information

DOI
https://doi.org/10.1039/D3CP00225J
Article type
Perspective
Submitted
16 Jan 2023
Accepted
17 Feb 2023
First published
20 Feb 2023

Phys. Chem. Chem. Phys., 2023,25, 12641-12649

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

R. Shukla, D. Yu, T. Mu and S. Kozuch, Phys. Chem. Chem. Phys., 2023, 25, 12641 DOI: 10.1039/D3CP00225J

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