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

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Título:	Interactions fulvate-metal (Zn2+, Cu2+ and Fe2+): theoretical investigation of thermodynamic, structural and spectroscopic properties
Palavras-chave:	Metallic complex Fulvic acid Theoretical calculation Thermodynamic stability Complexo metálico Ácido fúlvico Cálculo teórico Estabilidade termodinâmica
Data do documento:	Abr-2016
Editor:	Springer
Citação:	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.
Resumo:	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.
URI:	https://link.springer.com/article/10.1007/s10534-016-9914-8 http://repositorio.ufla.br/jspui/handle/1/32795
Aparece nas coleções:	DQI - Artigos publicados em periódicos

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