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
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/248048
Ver los metadatos del registro completo
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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 Técnicas2025-09-29T10:00:00Zoai: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:34982025-09-29 10:00:00.644CONICET 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 |
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CONICET Digital (CONICET) |
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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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13.070432 |