Structure and bonding in NbX5 X = (F, Cl, Br and I) complexes: a molecular orbital perspective in the C-H bond activation

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MetadadosDescriçãoIdioma
Autor(es): dc.creatorSilva, Telles Cardoso-
Autor(es): dc.creatorPires, Maíra dos Santos-
Autor(es): dc.creatorCastro, Alexandre Alves de-
Autor(es): dc.creatorLacerda, Lívia Clara Tavares-
Autor(es): dc.creatorRocha, Marcus Vinícius Juliaci-
Autor(es): dc.creatorRamalho, Teodorico Castro-
Data de aceite: dc.date.accessioned2026-02-09T12:37:36Z-
Data de disponibilização: dc.date.available2026-02-09T12:37:36Z-
Data de envio: dc.date.issued2019-07-16-
Data de envio: dc.date.issued2019-07-16-
Data de envio: dc.date.issued2018-10-
Fonte completa do material: dc.identifierhttps://repositorio.ufla.br/handle/1/35324-
Fonte completa do material: dc.identifierhttps://link.springer.com/article/10.1007/s00214-018-2348-3-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/1165081-
Descrição: dc.descriptionIn the present work, theoretical studies of the reactivity and stability of the NbX5 complexes (X = F, Cl, Br and I) were carried out in the methane C–H bond activation. To study the chemical bonds formation of these complexes, an energy decomposition analysis was performed together with QTAIM calculations. The main results indicated that the interaction and binding energies are higher for NbF5 in relation to the halogen series. The niobium complexes gaps are influenced by the electronegativity of the halogens and the Nb–X bonding lengths. According to the energy diagram, the electrons less connected to the bond are σNb–I; on the other hand, the best electron acceptor is σ*Nb–F. The QTAIM calculations confirmed stronger Nb–X chemical bonds in NbF5 complexes. Regarding the reactivity of the niobium complexes, the overall results indicate better thermodynamic and kinetic conditions for the NbF5 complex.-
Idioma: dc.languageen-
Publicador: dc.publisherSpringer-
Direitos: dc.rightsrestrictAccess-
???dc.source???: dc.sourceTheoretical Chemistry Accounts (TCA)-
Palavras-chave: dc.subjectNiobium pentahalide complexes-
Palavras-chave: dc.subjectEnergy decomposition analysis (EDA)-
Palavras-chave: dc.subjectQTAIM-
Palavras-chave: dc.subjectC-H bond activation-
Palavras-chave: dc.subjectLigands effects-
Palavras-chave: dc.subjectNiobium complexes-
Palavras-chave: dc.subjectQuantum theory of atoms in molecules (QTAIM)-
Título: dc.titleStructure and bonding in NbX5 X = (F, Cl, Br and I) complexes: a molecular orbital perspective in the C-H bond activation-
Tipo de arquivo: dc.typeArtigo-
Aparece nas coleções:Repositório Institucional da Universidade Federal de Lavras (RIUFLA)

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