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

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

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 T...

Full description

Bibliographic Details
Main Authors: G. Vergoten, P. Lagant, D. Yapo-Kicho
Format: Article
Language:English
Published: MDPI AG 2007-03-01
Series:International Journal of Molecular Sciences
Subjects:
(FeIII/FeII)-Poyphenols interactions
Tannins
Density Functional Theory
SPASIBA force field.
Online Access:http://www.mdpi.com/1422-0067/8/3/259/
id doaj-45bb52e7953048f6b58b8b34999e982f
record_format Article
spelling doaj-45bb52e7953048f6b58b8b34999e982f2020-11-25T00:35:08ZengMDPI AGInternational Journal of Molecular Sciences1422-00672007-03-018325927210.3390/i8030259The SPASIBA Force Field for Studying Iron-Tannins Interactions : Application to Fe3+ /Fe2+ Catechol ComplexeG. VergotenP. LagantD. Yapo-KichoThe 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.http://www.mdpi.com/1422-0067/8/3/259/(FeIII/FeII)-Poyphenols interactionsTanninsDensity Functional TheorySPASIBA force field.
collection DOAJ
language English
format Article
sources DOAJ
author G. Vergoten
P. Lagant
D. Yapo-Kicho
spellingShingle G. Vergoten
P. Lagant
D. Yapo-Kicho
The SPASIBA Force Field for Studying Iron-Tannins Interactions : Application to Fe3+ /Fe2+ Catechol Complexe
International Journal of Molecular Sciences
(FeIII/FeII)-Poyphenols interactions
Tannins
Density Functional Theory
SPASIBA force field.
author_facet G. Vergoten
P. Lagant
D. Yapo-Kicho
author_sort G. Vergoten
title The SPASIBA Force Field for Studying Iron-Tannins Interactions : Application to Fe3+ /Fe2+ Catechol Complexe
title_short The SPASIBA Force Field for Studying Iron-Tannins Interactions : Application to Fe3+ /Fe2+ Catechol Complexe
title_full The SPASIBA Force Field for Studying Iron-Tannins Interactions : Application to Fe3+ /Fe2+ Catechol Complexe
title_fullStr The SPASIBA Force Field for Studying Iron-Tannins Interactions : Application to Fe3+ /Fe2+ Catechol Complexe
title_full_unstemmed The SPASIBA Force Field for Studying Iron-Tannins Interactions : Application to Fe3+ /Fe2+ Catechol Complexe
title_sort spasiba force field for studying iron-tannins interactions : application to fe3+ /fe2+ catechol complexe
publisher MDPI AG
series International Journal of Molecular Sciences
issn 1422-0067
publishDate 2007-03-01
description 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.
topic (FeIII/FeII)-Poyphenols interactions
Tannins
Density Functional Theory
SPASIBA force field.
url http://www.mdpi.com/1422-0067/8/3/259/
work_keys_str_mv AT gvergoten thespasibaforcefieldforstudyingirontanninsinteractionsapplicationtofe3fe2catecholcomplexe
AT plagant thespasibaforcefieldforstudyingirontanninsinteractionsapplicationtofe3fe2catecholcomplexe
AT dyapokicho thespasibaforcefieldforstudyingirontanninsinteractionsapplicationtofe3fe2catecholcomplexe
AT gvergoten spasibaforcefieldforstudyingirontanninsinteractionsapplicationtofe3fe2catecholcomplexe
AT plagant spasibaforcefieldforstudyingirontanninsinteractionsapplicationtofe3fe2catecholcomplexe
AT dyapokicho spasibaforcefieldforstudyingirontanninsinteractionsapplicationtofe3fe2catecholcomplexe
_version_ 1725310145628471296

Similar Items