Theoretical insights into the visible near‐infrared absorption spectra of Bis (hexafluoroacetylacetonate) copper(II) in pyridine

Registro completo de metadados
MetadadosDescriçãoIdioma
Autor(es): dc.creatorAlmeida, K. J. de-
Autor(es): dc.creatorRamalho, T. C.-
Autor(es): dc.creatorAlves, M. C.-
Autor(es): dc.creatorVahtras, O.-
Data de aceite: dc.date.accessioned2026-02-09T12:00:14Z-
Data de disponibilização: dc.date.available2026-02-09T12:00:14Z-
Data de envio: dc.date.issued2020-05-10-
Data de envio: dc.date.issued2020-05-10-
Data de envio: dc.date.issued2012-07-
Fonte completa do material: dc.identifierhttps://repositorio.ufla.br/handle/1/40769-
Fonte completa do material: dc.identifierhttps://onlinelibrary.wiley.com/doi/epdf/10.1002/qua.23273-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/1152226-
Descrição: dc.descriptionThe density functional theory calculations were performed to investigate the specific solvent effects on the optical absorption spectrum of copper(II) hexafluoroacetylacetonate complex in pyridine. The effects of single and double coordination of pyridine molecules at axial position of bis(hexafluoroacetylacetonate) copper(II) indicate that both positions and intensities of 3d–3d electronic transitions are strongly dependent on the coordination environment around the copper(II) complex. The results indicate that the nature of the electron‐acceptor atoms in the equatorial ligands plays an important role in the number of solvent molecules in the first solvation shell of copper(II) acac systems.-
Idioma: dc.languageen-
Publicador: dc.publisherWiley-
Direitos: dc.rightsrestrictAccess-
???dc.source???: dc.sourceInternational Journal of Quantum Chemistry-
Palavras-chave: dc.subjectDFT-
Palavras-chave: dc.subjectOptical transitions-
Palavras-chave: dc.subjectCopper(II)-
Palavras-chave: dc.subjectSpectroscopy-
Palavras-chave: dc.subjectDensity functional theory-
Título: dc.titleTheoretical insights into the visible near‐infrared absorption spectra of Bis (hexafluoroacetylacetonate) copper(II) in pyridine-
Tipo de arquivo: dc.typeArtigo-
Aparece nas coleções:Repositório Institucional da Universidade Federal de Lavras (RIUFLA)

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