Molecular structure of divalent metal ion - fulvic acid complexes
Nantsis, Evangelos A. Carper, W. Robert
Nantsis, Evangelos A.
Carper, W. Robert
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1998-02-02
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Cd, Pb, Mg and Zn - fulvic acid complexes,Fulvic acid phthalate model system,Metal ion - fulvic acid complexes,Metal ion - phthalate complexes,Thermodynamic properties
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Evangelos A Nantsis, W.Robert Carper,Molecular structure of divalent metal ion–fulvic acid complexes,Journal of Molecular Structure: THEOCHEM,Volume 423, Issue 3,1998,Pages 203-212,ISSN 0166-1280,https://doi.org/10.1016/S0166-1280(97)00125-5.
Abstract
A semi-empirical model of Suwannee River fulvic acid based on experimental evidence has been used as a basis for determining the structural characteristics of divalent metal ion binding. Three low-energy configurations of fulvic acid which contain differing orientations of various functional groups are reported. The structures of 1:1 and 2:1 metal ion - fulvic acid complexes have been determined for Cd2+, Pb2+, Mg2+, and Zn2+ bound to pairs of carboxylate groups in the three low energy configurations of fulvic acid. Standard enthalpies of formation are shown to be useful as indicators of metal ion - fulvic acid complex formation. A major characteristic of the phthalate model of Suwannee River fulvic acid is the locational flexibility of the carboxylic acid groups which accommodate ions of differing ionic radii. © 1998 Elsevier Science B.V.
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Elsevier
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Computational and Theoretical Chemistry
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01661280