The SPASIBA Force Field for Studying Iron-Tannins Interactions: Application to Fe(3+)/Fe(2+) Catechol Complexes

The SPASIBA force field parameters have been obtained for Fe(3+)/Fe(2+)-Oxygen interactions occuring between non-heminic iron and hydroxyl groups of polyphenols found in tannins. These parameters were derived from normal modes analyses based on quantum chemical calculations using the Density Functio...

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Autores principales: Yapo-Kicho, D., Lagant, P., Vergoten, G.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Molecular Diversity Preservation International (MDPI) 2007
Materias:
Articles
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3685239/
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author Yapo-Kicho, D.
Lagant, P.
Vergoten, G.
author_facet Yapo-Kicho, D.
Lagant, P.
Vergoten, G.
author_sort Yapo-Kicho, D.
collection PubMed
description The SPASIBA force field parameters have been obtained for Fe(3+)/Fe(2+)-Oxygen interactions occuring between non-heminic iron and hydroxyl groups of polyphenols found in tannins. These parameters were derived from normal modes analyses based on quantum chemical calculations using the Density Functional Theory (DFT). Four models involving complexation of iron with water ([Fe(H(2)O)(6)](3+), [Fe(H(2)O)(6)](2+)) and with cathechol molecules ([Fe(cat)(2)(H(2)O)(2)](−1), [Fe(cat)(2)(H(2)O)(2)](−2)) were studied using the Density Functional Theory and the B3LYP hybrid functional under high spin states of iron.
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spelling pubmed-36852392013-06-21 The SPASIBA Force Field for Studying Iron-Tannins Interactions: Application to Fe(3+)/Fe(2+) Catechol Complexes Yapo-Kicho, D. Lagant, P. Vergoten, G. Int J Mol Sci Articles The SPASIBA force field parameters have been obtained for Fe(3+)/Fe(2+)-Oxygen interactions occuring between non-heminic iron and hydroxyl groups of polyphenols found in tannins. These parameters were derived from normal modes analyses based on quantum chemical calculations using the Density Functional Theory (DFT). Four models involving complexation of iron with water ([Fe(H(2)O)(6)](3+), [Fe(H(2)O)(6)](2+)) and with cathechol molecules ([Fe(cat)(2)(H(2)O)(2)](−1), [Fe(cat)(2)(H(2)O)(2)](−2)) were studied using the Density Functional Theory and the B3LYP hybrid functional under high spin states of iron. Molecular Diversity Preservation International (MDPI) 2007-03-30 /pmc/articles/PMC3685239/ Text en © 2007 by MDPI Reproduction is permitted for noncommercial purposes.
spellingShingle Articles
Yapo-Kicho, D.
Lagant, P.
Vergoten, G.
The SPASIBA Force Field for Studying Iron-Tannins Interactions: Application to Fe(3+)/Fe(2+) Catechol Complexes
title The SPASIBA Force Field for Studying Iron-Tannins Interactions: Application to Fe(3+)/Fe(2+) Catechol Complexes
title_full The SPASIBA Force Field for Studying Iron-Tannins Interactions: Application to Fe(3+)/Fe(2+) Catechol Complexes
title_fullStr The SPASIBA Force Field for Studying Iron-Tannins Interactions: Application to Fe(3+)/Fe(2+) Catechol Complexes
title_full_unstemmed The SPASIBA Force Field for Studying Iron-Tannins Interactions: Application to Fe(3+)/Fe(2+) Catechol Complexes
title_short The SPASIBA Force Field for Studying Iron-Tannins Interactions: Application to Fe(3+)/Fe(2+) Catechol Complexes
title_sort spasiba force field for studying iron-tannins interactions: application to fe(3+)/fe(2+) catechol complexes
topic Articles
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3685239/
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