The role of the Frontier orbitals in acid–base chemistry of organic amines probed by ab initio and chemometric techniques

Registro completo de metadados
MetadadosDescriçãoIdioma
Autor(es): dc.creatorLa Porta, Felipe A.-
Autor(es): dc.creatorSantiago, Regis T.-
Autor(es): dc.creatorRamalho, Teodorico C.-
Autor(es): dc.creatorFreitas, Matheus P.-
Autor(es): dc.creatorCunha, Elaine F. F. da-
Data de aceite: dc.date.accessioned2026-02-09T11:18:43Z-
Data de disponibilização: dc.date.available2026-02-09T11:18:43Z-
Data de envio: dc.date.issued2018-01-12-
Data de envio: dc.date.issued2018-01-12-
Data de envio: dc.date.issued2010-09-
Fonte completa do material: dc.identifierhttps://repositorio.ufla.br/handle/1/28363-
Fonte completa do material: dc.identifierhttp://onlinelibrary.wiley.com/doi/10.1002/qua.22676/abstract-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/1138175-
Descrição: dc.descriptionThe Frontier effective-for-reaction molecular orbital (FERMO) concept emerges as a powerful and innovative implement to investigate the role of molecular orbitals (MOs) applied in the description of breakage and formation of chemical bonds. In this work, theoretical calculations were carried out for conjugated acids of 18 amines and their acid–base behavior was analyzed using MO energies. We observed that highest occupied MO (HOMO) energies are inadequate to describe the acid–base behavior of these compounds. By using the FERMO concept, the reactions that are driven by HOMO, and those that are not, can be better explained, independent of the calculation method used, as independent of the calculation method used, both HF and Kohn–Sham methodologies lead to the same FERMO.-
Idioma: dc.languageen-
Publicador: dc.publisherWiley-
Direitos: dc.rightsrestrictAccess-
???dc.source???: dc.sourceInternational Journal of Quantum Chemistry-
Palavras-chave: dc.subjectFrontier effective-for-reaction molecular orbital-
Palavras-chave: dc.subjectMolecular orbital-
Palavras-chave: dc.subjectOrbital molecular de fronteira eficaz para a reação-
Título: dc.titleThe role of the Frontier orbitals in acid–base chemistry of organic amines probed by ab initio and chemometric techniques-
Tipo de arquivo: dc.typeArtigo-
Aparece nas coleções:Repositório Institucional da Universidade Federal de Lavras (RIUFLA)

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