Please use this identifier to cite or link to this item: http://repositorio.ufla.br/jspui/handle/1/32795
metadata.artigo.dc.title: Interactions fulvate-metal (Zn2+, Cu2+ and Fe2+): theoretical investigation of thermodynamic, structural and spectroscopic properties
metadata.artigo.dc.creator: Bertoli, Alexandre C.
Garcia, Jerusa S.
Trevisan, Marcello G.
Ramalho, Teodorico C.
Freitas, Matheus P.
metadata.artigo.dc.subject: Metallic complex
Fulvic acid
Theoretical calculation
Thermodynamic stability
Complexo metálico
Ácido fúlvico
Cálculo teórico
Estabilidade termodinâmica
metadata.artigo.dc.publisher: Springer
metadata.artigo.dc.date.issued: Apr-2016
metadata.artigo.dc.identifier.citation: BERTOLI, 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.
metadata.artigo.dc.description.abstract: The 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.
metadata.artigo.dc.identifier.uri: https://link.springer.com/article/10.1007/s10534-016-9914-8
http://repositorio.ufla.br/jspui/handle/1/32795
metadata.artigo.dc.language: en_US
Appears in Collections:DQI - Artigos publicados em periódicos

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