Mono- and Dinuclear Complexes of Tricarbonylrhenium(I) with 4-Methyl-2,2'-bipyridine-4'-carbonitrile

Autores
Mecchia Ortiz, Juan Hugo; Moran Vieyra, Faustino Eduardo; Borsarelli, Claudio Darío; Romero, Isabel; Fontrodona, Xavier; Parella, Teodor; Lis de Katz, Noemí D.; Fagalde, Florencia; Katz, Néstor Eduardo
Año de publicación
2014
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Novel mono- and dinuclear tricarbonylrhenium(I) complexes of formula [Re(Mebpy-CN)(CO)3Cl] (1), [Re(Mebpy-CN)-(CO)3(CH3CN)](PF6) (2), and [(CH3CN)(CO)3Re(Mebpy-CN)Ru(NH3)5](PF6)3 (3), in which Mebpy-CN = 4-methyl-2,2-bipyridine-4-carbonitrile, were prepared and characterized by spectroscopic, photophysical, and computational techniques. The complete structure of complex 2 was determined by X-ray diffraction. The increased conjugation in the bipyridyl ring owing to the nitrile substituent increases the emission quantum yields of the 3MLCT (metal-to-ligand charge-transfer) lowest-lying excited states of 1 and 2 with respect to the corresponding bpy complexes (bpy = 2,2-bipyridine). The mixed-valent species of formula [(CH3CN)(CO)3Re(Mebpy-CN)Ru(NH3)5]4+ (4) was prepared in situ and as a mixed salt; the charge recombination from its metal-to-metal charge-transfer(MMCT) excited state is predicted to lie in the Marcus inverted region. The electronic structures and optical properties of all the reported complexes calculated by DFT and TD-DFT methods agree reasonably well with experimental results.
Fil: Mecchia Ortiz, Juan Hugo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Tucumán. Instituto de Quimica del Noroeste; Argentina. Universidad Nacional de Tucumán; Argentina
Fil: Moran Vieyra, Faustino Eduardo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro de Investigaciones y Transferencia de Santiago del Estero; Argentina. Universidad Nacional de Santiago del Estero; Argentina
Fil: Borsarelli, Claudio Darío. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro de Investigaciones y Transferencia de Santiago del Estero; Argentina. Universidad Nacional de Santiago del Estero; Argentina
Fil: Romero, Isabel. Universidad de Girona; España
Fil: Fontrodona, Xavier. Universidad de Girona; España
Fil: Parella, Teodor. Universitat Autonoma de Barcelona; España
Fil: Lis de Katz, Noemí D.. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Tucumán. Instituto de Quimica del Noroeste; Argentina
Fil: Fagalde, Florencia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Tucumán. Instituto de Quimica del Noroeste; Argentina. Universidad Nacional de Tucumán; Argentina
Fil: Katz, Néstor Eduardo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Tucumán. Instituto de Quimica del Noroeste; Argentina. Universidad Nacional de Tucumán; Argentina
Materia
Rhenium
Ruthenium
Coordination Chemistry
Electron Transfer
Density Functional Calculations
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:11336/6928
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/6928
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Mono- and Dinuclear Complexes of Tricarbonylrhenium(I) with 4-Methyl-2,2'-bipyridine-4'-carbonitrileMecchia Ortiz, Juan HugoMoran Vieyra, Faustino EduardoBorsarelli, Claudio DaríoRomero, IsabelFontrodona, XavierParella, TeodorLis de Katz, Noemí D.Fagalde, FlorenciaKatz, Néstor EduardoRheniumRutheniumCoordination ChemistryElectron TransferDensity Functional Calculationshttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Novel mono- and dinuclear tricarbonylrhenium(I) complexes of formula [Re(Mebpy-CN)(CO)3Cl] (1), [Re(Mebpy-CN)-(CO)3(CH3CN)](PF6) (2), and [(CH3CN)(CO)3Re(Mebpy-CN)Ru(NH3)5](PF6)3 (3), in which Mebpy-CN = 4-methyl-2,2-bipyridine-4-carbonitrile, were prepared and characterized by spectroscopic, photophysical, and computational techniques. The complete structure of complex 2 was determined by X-ray diffraction. The increased conjugation in the bipyridyl ring owing to the nitrile substituent increases the emission quantum yields of the 3MLCT (metal-to-ligand charge-transfer) lowest-lying excited states of 1 and 2 with respect to the corresponding bpy complexes (bpy = 2,2-bipyridine). The mixed-valent species of formula [(CH3CN)(CO)3Re(Mebpy-CN)Ru(NH3)5]4+ (4) was prepared in situ and as a mixed salt; the charge recombination from its metal-to-metal charge-transfer(MMCT) excited state is predicted to lie in the Marcus inverted region. The electronic structures and optical properties of all the reported complexes calculated by DFT and TD-DFT methods agree reasonably well with experimental results.Fil: Mecchia Ortiz, Juan Hugo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Tucumán. Instituto de Quimica del Noroeste; Argentina. Universidad Nacional de Tucumán; ArgentinaFil: Moran Vieyra, Faustino Eduardo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro de Investigaciones y Transferencia de Santiago del Estero; Argentina. Universidad Nacional de Santiago del Estero; ArgentinaFil: Borsarelli, Claudio Darío. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro de Investigaciones y Transferencia de Santiago del Estero; Argentina. Universidad Nacional de Santiago del Estero; ArgentinaFil: Romero, Isabel. Universidad de Girona; EspañaFil: Fontrodona, Xavier. Universidad de Girona; EspañaFil: Parella, Teodor. Universitat Autonoma de Barcelona; EspañaFil: Lis de Katz, Noemí D.. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Tucumán. Instituto de Quimica del Noroeste; ArgentinaFil: Fagalde, Florencia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Tucumán. Instituto de Quimica del Noroeste; Argentina. Universidad Nacional de Tucumán; ArgentinaFil: Katz, Néstor Eduardo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Tucumán. Instituto de Quimica del Noroeste; Argentina. Universidad Nacional de Tucumán; ArgentinaWiley2014-07info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/6928Mecchia Ortiz, Juan Hugo; Moran Vieyra, Faustino Eduardo; Borsarelli, Claudio Darío; Romero, Isabel; Fontrodona, Xavier; et al.; Mono- and Dinuclear Complexes of Tricarbonylrhenium(I) with 4-Methyl-2,2'-bipyridine-4'-carbonitrile; Wiley; European Journal of Inorganic Chemistry; 21; 7-2014; 3359-33691434-1948enginfo:eu-repo/semantics/altIdentifier/doi/info:eu-repo/semantics/altIdentifier/doi/10.1002/ejic.201402160info:eu-repo/semantics/altIdentifier/url/http://onlinelibrary.wiley.com/doi/10.1002/ejic.201402160/abstractinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T15:00:50Zoai:ri.conicet.gov.ar:11336/6928instacron: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:34982025-10-15 15:00:50.958CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Mono- and Dinuclear Complexes of Tricarbonylrhenium(I) with 4-Methyl-2,2'-bipyridine-4'-carbonitrile
title Mono- and Dinuclear Complexes of Tricarbonylrhenium(I) with 4-Methyl-2,2'-bipyridine-4'-carbonitrile
spellingShingle Mono- and Dinuclear Complexes of Tricarbonylrhenium(I) with 4-Methyl-2,2'-bipyridine-4'-carbonitrile
Mecchia Ortiz, Juan Hugo
Rhenium
Ruthenium
Coordination Chemistry
Electron Transfer
Density Functional Calculations
title_short Mono- and Dinuclear Complexes of Tricarbonylrhenium(I) with 4-Methyl-2,2'-bipyridine-4'-carbonitrile
title_full Mono- and Dinuclear Complexes of Tricarbonylrhenium(I) with 4-Methyl-2,2'-bipyridine-4'-carbonitrile
title_fullStr Mono- and Dinuclear Complexes of Tricarbonylrhenium(I) with 4-Methyl-2,2'-bipyridine-4'-carbonitrile
title_full_unstemmed Mono- and Dinuclear Complexes of Tricarbonylrhenium(I) with 4-Methyl-2,2'-bipyridine-4'-carbonitrile
title_sort Mono- and Dinuclear Complexes of Tricarbonylrhenium(I) with 4-Methyl-2,2'-bipyridine-4'-carbonitrile
dc.creator.none.fl_str_mv Mecchia Ortiz, Juan Hugo
Moran Vieyra, Faustino Eduardo
Borsarelli, Claudio Darío
Romero, Isabel
Fontrodona, Xavier
Parella, Teodor
Lis de Katz, Noemí D.
Fagalde, Florencia
Katz, Néstor Eduardo
author Mecchia Ortiz, Juan Hugo
author_facet Mecchia Ortiz, Juan Hugo
Moran Vieyra, Faustino Eduardo
Borsarelli, Claudio Darío
Romero, Isabel
Fontrodona, Xavier
Parella, Teodor
Lis de Katz, Noemí D.
Fagalde, Florencia
Katz, Néstor Eduardo
author_role author
author2 Moran Vieyra, Faustino Eduardo
Borsarelli, Claudio Darío
Romero, Isabel
Fontrodona, Xavier
Parella, Teodor
Lis de Katz, Noemí D.
Fagalde, Florencia
Katz, Néstor Eduardo
author2_role author
author
author
author
author
author
author
author
dc.subject.none.fl_str_mv Rhenium
Ruthenium
Coordination Chemistry
Electron Transfer
Density Functional Calculations
topic Rhenium
Ruthenium
Coordination Chemistry
Electron Transfer
Density Functional Calculations
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Novel mono- and dinuclear tricarbonylrhenium(I) complexes of formula [Re(Mebpy-CN)(CO)3Cl] (1), [Re(Mebpy-CN)-(CO)3(CH3CN)](PF6) (2), and [(CH3CN)(CO)3Re(Mebpy-CN)Ru(NH3)5](PF6)3 (3), in which Mebpy-CN = 4-methyl-2,2-bipyridine-4-carbonitrile, were prepared and characterized by spectroscopic, photophysical, and computational techniques. The complete structure of complex 2 was determined by X-ray diffraction. The increased conjugation in the bipyridyl ring owing to the nitrile substituent increases the emission quantum yields of the 3MLCT (metal-to-ligand charge-transfer) lowest-lying excited states of 1 and 2 with respect to the corresponding bpy complexes (bpy = 2,2-bipyridine). The mixed-valent species of formula [(CH3CN)(CO)3Re(Mebpy-CN)Ru(NH3)5]4+ (4) was prepared in situ and as a mixed salt; the charge recombination from its metal-to-metal charge-transfer(MMCT) excited state is predicted to lie in the Marcus inverted region. The electronic structures and optical properties of all the reported complexes calculated by DFT and TD-DFT methods agree reasonably well with experimental results.
Fil: Mecchia Ortiz, Juan Hugo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Tucumán. Instituto de Quimica del Noroeste; Argentina. Universidad Nacional de Tucumán; Argentina
Fil: Moran Vieyra, Faustino Eduardo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro de Investigaciones y Transferencia de Santiago del Estero; Argentina. Universidad Nacional de Santiago del Estero; Argentina
Fil: Borsarelli, Claudio Darío. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro de Investigaciones y Transferencia de Santiago del Estero; Argentina. Universidad Nacional de Santiago del Estero; Argentina
Fil: Romero, Isabel. Universidad de Girona; España
Fil: Fontrodona, Xavier. Universidad de Girona; España
Fil: Parella, Teodor. Universitat Autonoma de Barcelona; España
Fil: Lis de Katz, Noemí D.. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Tucumán. Instituto de Quimica del Noroeste; Argentina
Fil: Fagalde, Florencia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Tucumán. Instituto de Quimica del Noroeste; Argentina. Universidad Nacional de Tucumán; Argentina
Fil: Katz, Néstor Eduardo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Tucumán. Instituto de Quimica del Noroeste; Argentina. Universidad Nacional de Tucumán; Argentina
description Novel mono- and dinuclear tricarbonylrhenium(I) complexes of formula [Re(Mebpy-CN)(CO)3Cl] (1), [Re(Mebpy-CN)-(CO)3(CH3CN)](PF6) (2), and [(CH3CN)(CO)3Re(Mebpy-CN)Ru(NH3)5](PF6)3 (3), in which Mebpy-CN = 4-methyl-2,2-bipyridine-4-carbonitrile, were prepared and characterized by spectroscopic, photophysical, and computational techniques. The complete structure of complex 2 was determined by X-ray diffraction. The increased conjugation in the bipyridyl ring owing to the nitrile substituent increases the emission quantum yields of the 3MLCT (metal-to-ligand charge-transfer) lowest-lying excited states of 1 and 2 with respect to the corresponding bpy complexes (bpy = 2,2-bipyridine). The mixed-valent species of formula [(CH3CN)(CO)3Re(Mebpy-CN)Ru(NH3)5]4+ (4) was prepared in situ and as a mixed salt; the charge recombination from its metal-to-metal charge-transfer(MMCT) excited state is predicted to lie in the Marcus inverted region. The electronic structures and optical properties of all the reported complexes calculated by DFT and TD-DFT methods agree reasonably well with experimental results.
publishDate 2014
dc.date.none.fl_str_mv 2014-07
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/11336/6928
Mecchia Ortiz, Juan Hugo; Moran Vieyra, Faustino Eduardo; Borsarelli, Claudio Darío; Romero, Isabel; Fontrodona, Xavier; et al.; Mono- and Dinuclear Complexes of Tricarbonylrhenium(I) with 4-Methyl-2,2'-bipyridine-4'-carbonitrile; Wiley; European Journal of Inorganic Chemistry; 21; 7-2014; 3359-3369
1434-1948
url http://hdl.handle.net/11336/6928
identifier_str_mv Mecchia Ortiz, Juan Hugo; Moran Vieyra, Faustino Eduardo; Borsarelli, Claudio Darío; Romero, Isabel; Fontrodona, Xavier; et al.; Mono- and Dinuclear Complexes of Tricarbonylrhenium(I) with 4-Methyl-2,2'-bipyridine-4'-carbonitrile; Wiley; European Journal of Inorganic Chemistry; 21; 7-2014; 3359-3369
1434-1948
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/
info:eu-repo/semantics/altIdentifier/doi/10.1002/ejic.201402160
info:eu-repo/semantics/altIdentifier/url/http://onlinelibrary.wiley.com/doi/10.1002/ejic.201402160/abstract
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 Wiley
publisher.none.fl_str_mv Wiley
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 13.22299

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