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Int. J. Mol. Sci. 2007, 8(3), 259-272; doi:10.3390/i8030259

The SPASIBA Force Field for Studying Iron-Tannins Interactions : Application to Fe3+ /Fe2+ Catechol Complexe

Glycobiologie Structurale et Fonctionnelle, UMR 8576 CNRS, Université des Sciences et Technologies de Lille, Bât. C9, 59655 Villeneuve D’Ascq, France
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Received: 23 January 2007 / Accepted: 2 March 2007 / Published: 30 March 2007
(This article belongs to the Section Physical Chemistry, Theoretical and Computational Chemistry)
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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). 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. View Full-Text
Keywords: (FeIII/FeII)-Poyphenols interactions; Tannins; Density Functional Theory; SPASIBA force field. (FeIII/FeII)-Poyphenols interactions; Tannins; Density Functional Theory; SPASIBA force field.
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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MDPI and ACS Style

Yapo-Kicho, D.; Lagant, P.; Vergoten, G. The SPASIBA Force Field for Studying Iron-Tannins Interactions : Application to Fe3+ /Fe2+ Catechol Complexe. Int. J. Mol. Sci. 2007, 8, 259-272.

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