Probing molecular environments with a fictitious isotopic dipole

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dc.creatorJosé Rachid Mohallem
dc.creatorPaulo Fernando Gomes Velloso
dc.creatorAntonio Francisco Cruz Arapiraca
dc.date.accessioned2024-01-01T12:30:08Z
dc.date.accessioned2025-09-09T01:16:06Z
dc.date.available2024-01-01T12:30:08Z
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.25917
dc.identifier.issn1097-461X
dc.identifier.urihttps://hdl.handle.net/1843/62217
dc.languageeng
dc.publisherUniversidade Federal de Minas Gerais
dc.relation.ispartofInternational Journal of Quantum Chemistry
dc.rightsAcesso Restrito
dc.subjectCampos elétricos
dc.subject.otherIsotopic dipole moment
dc.titleProbing molecular environments with a fictitious isotopic dipole
dc.typeArtigo de periódico
local.citation.epage8
local.citation.issue13
local.citation.spage1
local.citation.volume119
local.description.resumoA HD-like (HD: mono-deuterated hydrogen molecule) isotopic dipole moment is proposed as a sensible probe for molecular environments, in particular for electrostatic fields and polarizable (reactive) sites of molecules. Fictitious nuclear masses are chosen in order to yield a rigid dipole with a small appropriate magnitude. Upon subtracting the Born-Oppenheimer energy, the interaction is reduced to field-dipole-like and dipole-polarizability-like terms, the last one being particularly informative since connected to potentially reactive sites. Possible asymmetries of this term appear as signatures of charged sites in the molecule. The field strength and orientation are easily obtained by identifying the minimum field-dipole energy configuration and flipping the dipole from it. Tests with hydrogen, water, benzene, and chlorobenzene molecules confirm the good performance of the method. In an application to test the present models for hydrogen activation by a frustrated Lewis pair, the full potential of the method is assessed.
local.identifier.orcidhttps://orcid.org/0000-0002-4776-4417
local.identifier.orcidhttps://orcid.org/0000-0002-7294-1841
local.publisher.countryBrasil
local.publisher.departmentICX - DEPARTAMENTO DE FÍSICA
local.publisher.initialsUFMG
local.url.externahttps://onlinelibrary.wiley.com/doi/full/10.1002/qua.25917

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