Modelling the visible absorption spectra of copper(II) acetylacetonate by Density Functional Theory

Registro completo de metadados
MetadadosDescriçãoIdioma
Autor(es): dc.creatorAlmeida, K. J. de-
Autor(es): dc.creatorCesar, A.-
Autor(es): dc.creatorRinkevicius, Z.-
Autor(es): dc.creatorVahtras, O.-
Autor(es): dc.creatorÅgren, Hans-
Data de aceite: dc.date.accessioned2026-02-09T11:59:01Z-
Data de disponibilização: dc.date.available2026-02-09T11:59:01Z-
Data de envio: dc.date.issued2020-05-10-
Data de envio: dc.date.issued2020-05-10-
Data de envio: dc.date.issued2010-05-
Fonte completa do material: dc.identifierhttps://repositorio.ufla.br/handle/1/40766-
Fonte completa do material: dc.identifierhttps://www.sciencedirect.com/science/article/abs/pii/S0009261410005452-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/1151789-
Descrição: dc.descriptionSpin restricted open-shell Density Functional Theory calculations have been carried out by means of linear response theory to investigate the visible absorption spectrum of copper(II) acetylacetonate complex, Cu(acac)2. The 3d→3d transition energies and the influence of molecular structure and non-coordinating solvent on the spectra have been investigated. The obtained four 3d→3d transition energies accord well with the experimental data in the crystal phase. The presented results indicate that the experimentally observed four band structure of Cu(acac)2 is of molecular nature, and not caused by factor-group splitting in the crystal environment as previously suggested.-
Idioma: dc.languageen-
Publicador: dc.publisherElsevier-
Direitos: dc.rightsrestrictAccess-
???dc.source???: dc.sourceChemical Physics Letters-
Palavras-chave: dc.subjectRestricted open shell calculations-
Palavras-chave: dc.subjectDensity functional theory-
Palavras-chave: dc.subjectMolecular structure-
Título: dc.titleModelling the visible absorption spectra of copper(II) acetylacetonate by Density Functional Theory-
Tipo de arquivo: dc.typeArtigo-
Aparece nas coleções:Repositório Institucional da Universidade Federal de Lavras (RIUFLA)

Não existem arquivos associados a este item.