Interactions fulvate-metal (Zn2+, Cu2+ and Fe2+): theoretical investigation of thermodynamic, structural and spectroscopic properties

Registro completo de metadados
MetadadosDescriçãoIdioma
Autor(es): dc.creatorBertoli, Alexandre C.-
Autor(es): dc.creatorGarcia, Jerusa S.-
Autor(es): dc.creatorTrevisan, Marcello G.-
Autor(es): dc.creatorRamalho, Teodorico C.-
Autor(es): dc.creatorFreitas, Matheus P.-
Data de aceite: dc.date.accessioned2026-02-09T12:51:31Z-
Data de disponibilização: dc.date.available2026-02-09T12:51:31Z-
Data de envio: dc.date.issued2019-02-15-
Data de envio: dc.date.issued2019-02-15-
Data de envio: dc.date.issued2016-04-
Fonte completa do material: dc.identifierhttps://repositorio.ufla.br/handle/1/32795-
Fonte completa do material: dc.identifierhttps://link.springer.com/article/10.1007/s10534-016-9914-8-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/1169646-
Descrição: dc.descriptionThe use of theoretical calculation to determine structural properties of fulvate-metal complex (zinc, copper and iron) is here related. The species were proposed in the ratio 1:1 and 2:1 for which the molecular structure was obtained through the semi-empirical method PM6. The calculation of thermodynamic stability ( ΔH0(aq.) ) predicted that the iron complex were more exo-energetic. Metallic ions were coordinated to the phtalate groups of the model-structure of fulvic acid Suwannee River and the calculations of vibrational frequencies suggested that hydrogen bonds may help on the stability of the complex formation.-
Idioma: dc.languageen-
Publicador: dc.publisherSpringer-
Direitos: dc.rightsrestrictAccess-
???dc.source???: dc.sourceBioMetals-
Palavras-chave: dc.subjectMetallic complex-
Palavras-chave: dc.subjectFulvic acid-
Palavras-chave: dc.subjectTheoretical calculation-
Palavras-chave: dc.subjectThermodynamic stability-
Palavras-chave: dc.subjectComplexo metálico-
Palavras-chave: dc.subjectÁcido fúlvico-
Palavras-chave: dc.subjectCálculo teórico-
Palavras-chave: dc.subjectEstabilidade termodinâmica-
Título: dc.titleInteractions fulvate-metal (Zn2+, Cu2+ and Fe2+): theoretical investigation of thermodynamic, structural and spectroscopic properties-
Tipo de arquivo: dc.typeArtigo-
Aparece nas coleções:Repositório Institucional da Universidade Federal de Lavras (RIUFLA)

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