Theoretical spectroscopic insights of tautomers and enantiomers of penicillamine

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MetadadosDescriçãoIdioma
Autor(es): dc.creatorMendes, J.-
Autor(es): dc.creatorAlmeida, K. J. de-
Autor(es): dc.creatorL. Neto, J.-
Autor(es): dc.creatorRamalho, T. C.-
Autor(es): dc.creatorDuarte, H. A.-
Data de aceite: dc.date.accessioned2026-02-09T12:27:35Z-
Data de disponibilização: dc.date.available2026-02-09T12:27:35Z-
Data de envio: dc.date.issued2018-11-05-
Data de envio: dc.date.issued2018-11-05-
Data de envio: dc.date.issued2017-09-05-
Fonte completa do material: dc.identifierhttps://repositorio.ufla.br/handle/1/31599-
Fonte completa do material: dc.identifierhttps://www.sciencedirect.com/science/article/pii/S1386142517304018#!-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/1161774-
Descrição: dc.descriptionB3LYP and MP2 calculations have been carried out to investigate tautomers and enantiomers of penicillamine (Pen). Their infrared (IR), ultraviolet (UV), circular dichroism (CD) and nuclear magnetic resonance (NMR) spectra were obtained at linear-response, time-dependent DFT (TD-DFT). IR, UV and NMR spectra cannot be used to identify Pen enantiomers, showing nearly equal spectral profiles. CD spectra, however, give rise to completely symmetric signals, forming a perfect specular image to each other. Distinct CD profiles were also obtained for Pen tautomers. Important IR differences were found in positions and intensities of the vibrational stretching bands involving acid and amine groups of Pen tautomers. The highest electron transitions involving HOMO-LUMO orbitals show to be of major importance in the computed UV spectra, showing a large red-shift around 30 nm as the zwitterionic and neutral Pen spectra are compared. NMR results show to be quite useful for identification of Pen tautomers since clear differences are found by means of the computed shielding tensors as well as spin-spin coupling constants 1J(N,H) data.-
Idioma: dc.languageen-
Publicador: dc.publisherElsevier-
Direitos: dc.rightsrestrictAccess-
???dc.source???: dc.sourceSpectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy-
Palavras-chave: dc.subjectNuclear magnetic resonance-
Palavras-chave: dc.subjectPenicillamine - Theoretical spectroscopic-
Palavras-chave: dc.subjectRessonância magnética nuclear-
Palavras-chave: dc.subjectPenicilamina - espectroscopia teórica-
Título: dc.titleTheoretical spectroscopic insights of tautomers and enantiomers of penicillamine-
Tipo de arquivo: dc.typeArtigo-
Aparece nas coleções:Repositório Institucional da Universidade Federal de Lavras (RIUFLA)

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