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A change in the oxidation state of iron: Scandium is not innocent

Through extensive molecular modelling of FeIII/IV-oxo and FeIII-hydroxo complexes it is shown here unambiguously that the assignment of the iron oxidation state of a Sc3+-capped iron-oxygen species should be revised. Iron in this Lewis-acid capped metal-bound oxygen system is FeIII, coinciding with water as a secondary axial ligand to scandium

The following organizations are thanked for financial support: the Ministerio de Ciencia e Innovacion (MICINN, project number CTQ2011-25086/BQU) and the DIUE of the Generalitat de Catalunya (project number 2009SGR528, and Xarxa de Referencia en Quimica Teorica i Computacional). Financial support was provided by MICINN (Ministry of Science and Innovation, Spain) and the FEDER fund (European Fund for Regional Development) under grant UNGI08-4E-003

Royal Society of Chemistry (RSC)

Manager: Ministerio de Ciencia e Innovación (Espanya)
Generalitat de Catalunya. Agència de Gestió d’Ajuts Universitaris i de Recerca
Author: Swart, Marcel
Abstract: Through extensive molecular modelling of FeIII/IV-oxo and FeIII-hydroxo complexes it is shown here unambiguously that the assignment of the iron oxidation state of a Sc3+-capped iron-oxygen species should be revised. Iron in this Lewis-acid capped metal-bound oxygen system is FeIII, coinciding with water as a secondary axial ligand to scandium
The following organizations are thanked for financial support: the Ministerio de Ciencia e Innovacion (MICINN, project number CTQ2011-25086/BQU) and the DIUE of the Generalitat de Catalunya (project number 2009SGR528, and Xarxa de Referencia en Quimica Teorica i Computacional). Financial support was provided by MICINN (Ministry of Science and Innovation, Spain) and the FEDER fund (European Fund for Regional Development) under grant UNGI08-4E-003
Document access: http://hdl.handle.net/2072/296710
Language: eng
Publisher: Royal Society of Chemistry (RSC)
Rights: Tots els drets reservats
Subject: Ferro -- Oxidació
Iron -- Oxidation
Title: A change in the oxidation state of iron: Scandium is not innocent
Type: info:eu-repo/semantics/article
Repository: Recercat

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