Orbital signatures as a descriptor of regioselectivity and chemical reactivity: the role of the frontier orbitals on 1,3-dipolar cycloadditions

Registro completo de metadados
MetadadosDescriçãoIdioma
Autor(es): dc.creatorLa Porta, Felipe A.-
Autor(es): dc.creatorRamalho, Teodorico C.-
Autor(es): dc.creatorSantiago, Régis T.-
Autor(es): dc.creatorRocha, Marcus V. J.-
Autor(es): dc.creatorCunha, Elaine F. F. da-
Data de aceite: dc.date.accessioned2026-02-09T11:50:28Z-
Data de disponibilização: dc.date.available2026-02-09T11:50:28Z-
Data de envio: dc.date.issued2018-01-26-
Data de envio: dc.date.issued2018-01-26-
Data de envio: dc.date.issued2011-
Fonte completa do material: dc.identifierhttps://repositorio.ufla.br/handle/1/28463-
Fonte completa do material: dc.identifierhttp://pubs.acs.org/doi/abs/10.1021/jp108790w-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/1148616-
Descrição: dc.descriptionThe FERMO concept emerges as a powerful and innovative implement to investigate the role of molecular orbitals applied to the description of breakage and formation of chemical bonds. In this work, Hartree−Fock (HF) theory and density functional (DFT) calculations were performed for a series of four reactions of 1,3-dipolar cycloadditions and were analyzed by molecular orbital (MO) energies, charge transfer, and molecular dynamics (ADMP) techniques for direct dynamics using the DFT method. The regioselectivity for a series of four 1,3-dipolar cycloaddition reactions was studied here using global and local reactivity indexes. We observed that the HOMO energies are insufficient to describe the behavior of these reactions when there is the presence of heteroatoms. By using the frontier effective-for-reaction molecular orbital (FERMO) concept, the reactions that are driven by HOMO, and those that are not, can be better explained, independent of the calculation method used, because both HF and Kohn−Sham methodologies lead to the same FERMO.-
Idioma: dc.languageen-
Publicador: dc.publisherAmerican Chemical Society-
Direitos: dc.rightsrestrictAccess-
???dc.source???: dc.sourceThe Journal of Physical Chemistry A-
Palavras-chave: dc.subjectOrbital signatures-
Palavras-chave: dc.subjectFrontier effective-for-reaction molecular orbital-
Palavras-chave: dc.subjectRegioselectivity-
Palavras-chave: dc.subjectAssinaturas orbitais-
Palavras-chave: dc.subjectOrbital molecular de fronteira eficaz para a reação-
Palavras-chave: dc.subjectRegioselectividade-
Título: dc.titleOrbital signatures as a descriptor of regioselectivity and chemical reactivity: the role of the frontier orbitals on 1,3-dipolar cycloadditions-
Tipo de arquivo: dc.typeArtigo-
Aparece nas coleções:Repositório Institucional da Universidade Federal de Lavras (RIUFLA)

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