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

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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 (\(\Delta H_{(aq.)}^{0}\)) 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.

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Acknowledgments

To Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES) by the scholarship; to Instituto de Química of Universidade Federal de Alfenas (UNIFAL); to the Laboratório de Análise e Caracterização de Fármacos (LACFar-UNIFAL); to Fundação de Amparo à Pesquisa do Estado de Minas Gerais (FAPEMIG).

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Authors and Affiliations

  1. Instituto de Química, Universidade Federal de Alfenas, UNIFAL, Alfenas, MG, 37130-000, Brazil

    Alexandre C. Bertoli, Jerusa S. Garcia & Marcello G. Trevisan

  2. Departamento de Química, Universidade Federal de Lavras, Lavras, MG, 37200-000, Brazil

    Teodorico C. Ramalho & Matheus P. Freitas

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  1. Alexandre C. Bertoli
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  2. Jerusa S. Garcia
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  3. Marcello G. Trevisan
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  4. Teodorico C. Ramalho
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  5. Matheus P. Freitas
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Correspondence to Alexandre C. Bertoli.

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This article was updated on March 9, 2016.

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Bertoli, A.C., Garcia, J.S., Trevisan, M.G. et al. Interactions fulvate-metal (Zn2+, Cu2+ and Fe2+): theoretical investigation of thermodynamic, structural and spectroscopic properties. Biometals 29, 275–285 (2016). https://doi.org/10.1007/s10534-016-9914-8

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