Probing internal electric fields of π - and σ-hole bonds

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dc.creatorPaulo Fernando Gomes Velloso
dc.creatorJosé Rachid Mohallem
dc.date.accessioned2024-02-16T17:15:37Z
dc.date.accessioned2025-09-09T01:07:22Z
dc.date.available2024-02-16T17:15:37Z
dc.date.issued2019
dc.description.sponsorshipCNPq - Conselho Nacional de Desenvolvimento Científico e Tecnológico
dc.description.sponsorshipCAPES - Coordenação de Aperfeiçoamento de Pessoal de Nível Superior
dc.identifier.doihttps://doi.org/10.1002/qua.26116
dc.identifier.issn1097-461X
dc.identifier.urihttps://hdl.handle.net/1843/64083
dc.languageeng
dc.publisherUniversidade Federal de Minas Gerais
dc.relation.ispartofThe International Journal of Quantum Chemistry
dc.rightsAcesso Restrito
dc.subjectCampos elétricos
dc.subjectQuímica supramolecular
dc.subject.otherMolecular probe
dc.subject.otherMolecular electric fields
dc.subject.otherSigma hole bond
dc.subject.otherPi hole bond
dc.titleProbing internal electric fields of π - and σ-hole bonds
dc.typeArtigo de periódico
local.citation.epage10
local.citation.issue5
local.citation.spage1
local.citation.volume120
local.description.resumoπ- and σ-holes are nonnuclear molecular regions of positive electric potential, which make non-covalent interactions with negative sites, for example, lone pairs of molecules containing nitrogen or oxygen, the so called π- and σ-hole bonds. We investigate these bonds locally using a probe programmed as a virtual molecule. Unlike the hydrogen bond, electric fields are detected having strengths that are different from the sum of the separated parts, meaning that molecular electrostatic potential surfaces analysis of the different parts are not enough to analyze the bonds. Based on an application of the Hellmann-Feynman theorem, which states that intermolecular bonds are fully described by Coulombian interactions (electrostatic plus polarization), we connect the electric field strength with the bond strength measured in experiments, so that it can be considered as a quantifier for the bonds.
local.identifier.orcidhttps://orcid.org/0000-0002-4776-4417
local.publisher.countryBrasil
local.publisher.departmentICX - DEPARTAMENTO DE FÍSICA
local.publisher.initialsUFMG
local.url.externahttps://onlinelibrary.wiley.com/doi/full/10.1002/qua.26116

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