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

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dc.creatorBertoli, Alexandre C.
dc.creatorGarcia, Jerusa S.
dc.creatorTrevisan, Marcello G.
dc.creatorRamalho, Teodorico C.
dc.creatorFreitas, Matheus P.
dc.date.accessioned2019-02-15T11:26:49Z
dc.date.available2019-02-15T11:26:49Z
dc.date.issued2016-04
dc.description.abstractThe 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.pt_BR
dc.identifier.citationBERTOLI, A. C. et al. Interactions fulvate-metal (Zn2+, Cu2+ and Fe2+): theoretical investigation of thermodynamic, structural and spectroscopic properties. BioMetals, London, v. 29, n. 2, p. 275-285, Apr. 2016.pt_BR
dc.identifier.urihttps://repositorio.ufla.br/handle/1/32795
dc.identifier.urihttps://link.springer.com/article/10.1007/s10534-016-9914-8pt_BR
dc.languageen_USpt_BR
dc.publisherSpringerpt_BR
dc.rightsopenAccesspt_BR
dc.sourceBioMetalspt_BR
dc.subjectMetallic complexpt_BR
dc.subjectFulvic acidpt_BR
dc.subjectTheoretical calculationpt_BR
dc.subjectThermodynamic stabilitypt_BR
dc.subjectComplexo metálicopt_BR
dc.subjectÁcido fúlvicopt_BR
dc.subjectCálculo teóricopt_BR
dc.subjectEstabilidade termodinâmicapt_BR
dc.titleInteractions fulvate-metal (Zn2+, Cu2+ and Fe2+): theoretical investigation of thermodynamic, structural and spectroscopic propertiespt_BR
dc.typeArtigopt_BR

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