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Keywords = (FeIII/FeII)-Poyphenols interactions

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14 pages, 212 KB  
Article
The SPASIBA Force Field for Studying Iron-Tannins Interactions : Application to Fe3+ /Fe2+ Catechol Complexe
by D. Yapo-Kicho, P. Lagant and G. Vergoten
Int. J. Mol. Sci. 2007, 8(3), 259-272; https://doi.org/10.3390/i8030259 - 30 Mar 2007
Cited by 6 | Viewed by 12410
Abstract
The SPASIBA force field parameters have been obtained for Fe3+ /Fe2+ -Oxygeninteractions occuring between non-heminic iron and hydroxyl groups of polyphenols foundin tannins. These parameters were derived from normal modes analyses based on quantumchemical calculations using the Density Functional Theory (DFT). [...] Read more.
The SPASIBA force field parameters have been obtained for Fe3+ /Fe2+ -Oxygeninteractions occuring between non-heminic iron and hydroxyl groups of polyphenols foundin tannins. These parameters were derived from normal modes analyses based on quantumchemical calculations using the Density Functional Theory (DFT). Four models involvingcomplexation of iron with water ([Fe(H2O)6]3+ , [Fe(H2O)6]2+ ) and with cathechol molecules([Fe(cat)2(H2O)2]-1, [Fe(cat)2(H2O)2]-2) were studied using the Density Functional Theoryand the B3LYP hybrid functional under high spin states of iron. Full article
(This article belongs to the Section Physical Chemistry, Theoretical and Computational Chemistry)
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