A DFT study of two diiron (II) synthetic model compounds and their diiron(III) peroxide oxygenation products

Autores
Binning, R. C.; Bacelo, Daniel Enrique
Año de publicación
2009
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Unrestricted density functional theory calculations have been conducted on two diiron(II) synthetic model compounds. Calculations employed the BPW91 and BOP density functionals with both high-spin and broken symmetry lowspin representations of weakly coupled high-spin irons. Comparison of the calculated and crystallographic structures is made, and good agreement is found with both spin representations. Raman spectral data are available for the diiron(III) product of the reaction with O2 to form a bridged peroxide. Calculated harmonic frequencies confirm the experimental assignments. Small geometry differences between the high spin and broken symmetry results are seen in bond lengths, angles, Raman frequencies, and spin densities associated with oxo and peroxo bridges in the diiron(III) oxidation products.2 to form a bridged peroxide. Calculated harmonic frequencies confirm the experimental assignments. Small geometry differences between the high spin and broken symmetry results are seen in bond lengths, angles, Raman frequencies, and spin densities associated with oxo and peroxo bridges in the diiron(III) oxidation products.
Fil: Binning, R. C.. No especifíca;
Fil: Bacelo, Daniel Enrique. Universidad Nacional de la Patagonia "San Juan Bosco". Facultad de Ciencias Naturales - Sede Comodoro. Departamento de Química; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Materia
Broken symmetry
Ferromagnetic coupling
Antiferromagnetic coupling
Diiron center
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/248048
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/248048
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling A DFT study of two diiron (II) synthetic model compounds and their diiron(III) peroxide oxygenation productsBinning, R. C.Bacelo, Daniel EnriqueBroken symmetryFerromagnetic couplingAntiferromagnetic couplingDiiron centerhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Unrestricted density functional theory calculations have been conducted on two diiron(II) synthetic model compounds. Calculations employed the BPW91 and BOP density functionals with both high-spin and broken symmetry lowspin representations of weakly coupled high-spin irons. Comparison of the calculated and crystallographic structures is made, and good agreement is found with both spin representations. Raman spectral data are available for the diiron(III) product of the reaction with O2 to form a bridged peroxide. Calculated harmonic frequencies confirm the experimental assignments. Small geometry differences between the high spin and broken symmetry results are seen in bond lengths, angles, Raman frequencies, and spin densities associated with oxo and peroxo bridges in the diiron(III) oxidation products.2 to form a bridged peroxide. Calculated harmonic frequencies confirm the experimental assignments. Small geometry differences between the high spin and broken symmetry results are seen in bond lengths, angles, Raman frequencies, and spin densities associated with oxo and peroxo bridges in the diiron(III) oxidation products.Fil: Binning, R. C.. No especifíca;Fil: Bacelo, Daniel Enrique. Universidad Nacional de la Patagonia "San Juan Bosco". Facultad de Ciencias Naturales - Sede Comodoro. Departamento de Química; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaJohn Wiley & Sons2009-12info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/248048Binning, R. C.; Bacelo, Daniel Enrique; A DFT study of two diiron (II) synthetic model compounds and their diiron(III) peroxide oxygenation products; John Wiley & Sons; International Journal of Quantum Chemistry; 109; 12-2009; 3533-35400020-7608CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://onlinelibrary.wiley.com/doi/full/10.1002/qua.22350info:eu-repo/semantics/altIdentifier/doi/10.1002/qua.22350info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T11:29:29Zoai:ri.conicet.gov.ar:11336/248048instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-10-22 11:29:29.415CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv A DFT study of two diiron (II) synthetic model compounds and their diiron(III) peroxide oxygenation products
title A DFT study of two diiron (II) synthetic model compounds and their diiron(III) peroxide oxygenation products
spellingShingle A DFT study of two diiron (II) synthetic model compounds and their diiron(III) peroxide oxygenation products
Binning, R. C.
Broken symmetry
Ferromagnetic coupling
Antiferromagnetic coupling
Diiron center
title_short A DFT study of two diiron (II) synthetic model compounds and their diiron(III) peroxide oxygenation products
title_full A DFT study of two diiron (II) synthetic model compounds and their diiron(III) peroxide oxygenation products
title_fullStr A DFT study of two diiron (II) synthetic model compounds and their diiron(III) peroxide oxygenation products
title_full_unstemmed A DFT study of two diiron (II) synthetic model compounds and their diiron(III) peroxide oxygenation products
title_sort A DFT study of two diiron (II) synthetic model compounds and their diiron(III) peroxide oxygenation products
dc.creator.none.fl_str_mv Binning, R. C.
Bacelo, Daniel Enrique
author Binning, R. C.
author_facet Binning, R. C.
Bacelo, Daniel Enrique
author_role author
author2 Bacelo, Daniel Enrique
author2_role author
dc.subject.none.fl_str_mv Broken symmetry
Ferromagnetic coupling
Antiferromagnetic coupling
Diiron center
topic Broken symmetry
Ferromagnetic coupling
Antiferromagnetic coupling
Diiron center
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Unrestricted density functional theory calculations have been conducted on two diiron(II) synthetic model compounds. Calculations employed the BPW91 and BOP density functionals with both high-spin and broken symmetry lowspin representations of weakly coupled high-spin irons. Comparison of the calculated and crystallographic structures is made, and good agreement is found with both spin representations. Raman spectral data are available for the diiron(III) product of the reaction with O2 to form a bridged peroxide. Calculated harmonic frequencies confirm the experimental assignments. Small geometry differences between the high spin and broken symmetry results are seen in bond lengths, angles, Raman frequencies, and spin densities associated with oxo and peroxo bridges in the diiron(III) oxidation products.2 to form a bridged peroxide. Calculated harmonic frequencies confirm the experimental assignments. Small geometry differences between the high spin and broken symmetry results are seen in bond lengths, angles, Raman frequencies, and spin densities associated with oxo and peroxo bridges in the diiron(III) oxidation products.
Fil: Binning, R. C.. No especifíca;
Fil: Bacelo, Daniel Enrique. Universidad Nacional de la Patagonia "San Juan Bosco". Facultad de Ciencias Naturales - Sede Comodoro. Departamento de Química; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
description Unrestricted density functional theory calculations have been conducted on two diiron(II) synthetic model compounds. Calculations employed the BPW91 and BOP density functionals with both high-spin and broken symmetry lowspin representations of weakly coupled high-spin irons. Comparison of the calculated and crystallographic structures is made, and good agreement is found with both spin representations. Raman spectral data are available for the diiron(III) product of the reaction with O2 to form a bridged peroxide. Calculated harmonic frequencies confirm the experimental assignments. Small geometry differences between the high spin and broken symmetry results are seen in bond lengths, angles, Raman frequencies, and spin densities associated with oxo and peroxo bridges in the diiron(III) oxidation products.2 to form a bridged peroxide. Calculated harmonic frequencies confirm the experimental assignments. Small geometry differences between the high spin and broken symmetry results are seen in bond lengths, angles, Raman frequencies, and spin densities associated with oxo and peroxo bridges in the diiron(III) oxidation products.
publishDate 2009
dc.date.none.fl_str_mv 2009-12
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/248048
Binning, R. C.; Bacelo, Daniel Enrique; A DFT study of two diiron (II) synthetic model compounds and their diiron(III) peroxide oxygenation products; John Wiley & Sons; International Journal of Quantum Chemistry; 109; 12-2009; 3533-3540
0020-7608
CONICET Digital
CONICET
url http://hdl.handle.net/11336/248048
identifier_str_mv Binning, R. C.; Bacelo, Daniel Enrique; A DFT study of two diiron (II) synthetic model compounds and their diiron(III) peroxide oxygenation products; John Wiley & Sons; International Journal of Quantum Chemistry; 109; 12-2009; 3533-3540
0020-7608
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://onlinelibrary.wiley.com/doi/full/10.1002/qua.22350
info:eu-repo/semantics/altIdentifier/doi/10.1002/qua.22350
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv John Wiley & Sons
publisher.none.fl_str_mv John Wiley & Sons
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 12.982451

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