The Perlin effect in 2-halocyclohexanones and 2-halocyclohexanethiones

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MetadadosDescriçãoIdioma
Autor(es): dc.creatorRezende, Fátima M. P. de-
Autor(es): dc.creatorFreitas, Matheus P.-
Autor(es): dc.creatorRamalho, Teodorico C.-
Data de aceite: dc.date.accessioned2026-02-09T12:50:16Z-
Data de disponibilização: dc.date.available2026-02-09T12:50:16Z-
Data de envio: dc.date.issued2020-05-12-
Data de envio: dc.date.issued2020-05-12-
Data de envio: dc.date.issued2019-03-15-
Fonte completa do material: dc.identifierhttps://repositorio.ufla.br/handle/1/40850-
Fonte completa do material: dc.identifierhttps://www.sciencedirect.com/science/article/abs/pii/S2210271X19300507#!-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/1169233-
Descrição: dc.descriptionThe Perlin effect is an NMR phenomenon observed in six-membered rings and it is referred to as 1JC−Hax < 1JC−Heq. In the present work, the influence of halogens (F, Cl and Br) at position 2 in cyclohexanones and cyclohexanethiones is theoretically evaluated on the one-bond C2H2 coupling constants, i.e. on the Perlin effect. An important hyperconjugative interaction (πC=Y → σ*C-H, Y = O and S) operating in the studied systems seems to play a significant role for the observed 1JC−Hax < 1JC−Heq behavior. In addition, the Lewis contribution (JLewis) dominates the Fermi Contact term (JFC), which plays the major role for the overall one-bond CH coupling constant. Compared to the gas phase, this behavior was found to be insensitive to implicit solvents (DMSO and water).-
Idioma: dc.languageen-
Publicador: dc.publisherElsevier-
Direitos: dc.rightsrestrictAccess-
???dc.source???: dc.sourceComputational and Theoretical Chemistry-
Palavras-chave: dc.subjectPerlin effect-
Palavras-chave: dc.subjectOne-bond coupling constant-
Palavras-chave: dc.subjectFermi contact-
Palavras-chave: dc.subjectLewis-type interactions-
Palavras-chave: dc.subjectEfeito perlin-
Palavras-chave: dc.subjectConstante de acoplamento de uma ligação-
Palavras-chave: dc.subjectContato Fermi-
Palavras-chave: dc.subjectInterações do tipo Lewis-
Título: dc.titleThe Perlin effect in 2-halocyclohexanones and 2-halocyclohexanethiones-
Tipo de arquivo: dc.typeArtigo-
Aparece nas coleções:Repositório Institucional da Universidade Federal de Lavras (RIUFLA)

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