Effects of hydration on the molecular structure of magnesium-fulvic acid complexes: A MOPAC (PM3) study
Nantsis, Evangelos A. Carper, W. Robert
Nantsis, Evangelos A.
Carper, W. Robert
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1999-08-09
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Anhydrous metal ion-fulvic acid complexes,Cd,Fulvic acid,Hydrated metal ion-fulvic acid complexes,Hydrogen Bonding,Mg and Zn-fulvic acid complexes,Pb,Thermodynamic properties
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Evangelos A Nantsis, W.Robert Carper,Effects of hydration on the molecular structure of magnesium-fulvic acid complexes: a MOPAC (PM3) study,Journal of Molecular Structure: THEOCHEM,Volume 468, Issues 1–2,1999,Pages 51-58,ISSN 0166-1280,https://doi.org/10.1016/S0166-1280(98)00495-3.
Abstract
A semi-empirical model of Suwannee River fulvic acid, based on spectroscopic and electrochemical evidence, has been used as a basis for determining the structural characteristics and computed enthalpies and entropies of both anhydrous and hydrated mixed metal ion-fulvic acid complexes containing magnesium and either zinc, lead or cadmium. Replacement of Mg2+ with Cd2+, Pb2+, or Zn2+ at alternate binding sites results in changes in binding of Mg2+ from cis to trans at the phthalate binding site in fulvic acid. Hydration of Mg2+, Cd2+, Pb2+ and Zn2+ changes the relative enthalpies of formation for the di-substituted metal-fulvic acid complexes while leaving the type of binding at the phthalate binding site unaffected. The entropies of complex formation for both the anhydrous and hydrated metal ion-fulvic acid complexes are similar. Consequently, standard enthalpies of formation are an indicator of the relative strength of metal ion binding for both metal ion-phthalic acid and metal ion-fulvic acid complexes. Hydrogen bonding contributes to the overall structure and to the co-ordination of waters of hydration in the metal-fulvic acid complexes.
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Elsevier
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Computational and Theoretical Chemistry
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01661280