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

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 thermody...

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Bibliographic Details
Published in:Biometals 2016-04, Vol.29 (2), p.275-285
Main Authors: Bertoli, Alexandre C., Garcia, Jerusa S., Trevisan, Marcello G., Ramalho, Teodorico C., Freitas, Matheus P.
Format: Article
Language:English
Subjects:
Benzopyrans - chemistry
Biochemistry
Biomedical and Life Sciences
Cell Biology
Coordination Complexes - chemistry
Copper
Copper - chemistry
Hydrogen Bonding
Hydrogen bonds
Hydrogen-Ion Concentration
Ions
Iron
Iron - chemistry
Life Sciences
Medicine/Public Health
Microbiology
Models, Molecular
Molecular Conformation
Pharmacology/Toxicology
Plant Physiology
Thermodynamics
Zinc
Zinc - chemistry
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Summary: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 ( Δ H ( a q . ) 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.
ISSN:0966-0844
1572-8773
DOI:10.1007/s10534-016-9914-8