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

Rahul Shukla; Dongkun Yu; Tiancheng Mu; Sebastian Kozuch

doi:10.1039/d3cp00225j

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

Rahul Shukla, Dongkun Yu, Tiancheng Mu, Sebastian Kozuch

Department of Chemistry

Research output: Contribution to journal › Review article › peer-review

7 Scopus citations

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.

Original language	English
Pages (from-to)	12641-12649
Number of pages	9
Journal	Physical Chemistry Chemical Physics
Volume	25
Issue number	18
DOIs	https://doi.org/10.1039/d3cp00225j
State	Published - 20 Feb 2023

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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

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.",

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AU - Yu, Dongkun

AU - Mu, Tiancheng

AU - Kozuch, Sebastian

PY - 2023/2/20

Y1 - 2023/2/20

N2 - 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.

AB - 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.

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JO - Physical Chemistry Chemical Physics

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ER -

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

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