Joint Theoretical Experimental Investigation of the Electron Spin Resonance Spectra of Nitroxyl Radicals: Application to Intermediates in in Situ Nitroxide Mediated Polymerization...

Autores
Zarycz, Maria Natalia Cristina; Botek, Edith; Champagne, Benoît; Sciannaméa, Valérie; Jérôme, Christine; Detrembleur, Christophe
Año de publicación
2008
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Density functional theory (DFT) calculations have been performed to address the structure of nitroxide intermediates in controlled radical polymerization. In a preliminary step, the reliability of different theoretical methods has been substantiated by comparing calculated hyperfine coupling constants (HFCCs) to experimental data for a set of linear and cyclic alkylnitroxyl radicals. Considering this tested approach, the nature of different nitroxides has been predicted or confirmed for (a) the reaction of C-phenyl-N-tert-butylnitrone and AIBN, (b) N-tert-butyl-α-isopropylnitrone and benzoyl peroxide, (c) tert-butyl methacrylate polymerization in the presence of sodium nitrite as mediator, and (d) for the reaction of a nitroso compound with AIBN. Values of HFCC experimentally determined have been confirmed by DFT calculations.
Fil: Zarycz, Maria Natalia Cristina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Departamento de Física; Argentina. University of Namur; Bélgica
Fil: Botek, Edith. University of Namur. Laboratoire de Chimie Théorique; Bélgica
Fil: Champagne, Benoît. University of Namur. Laboratoire de Chimie Théorique; Bélgica
Fil: Sciannaméa, Valérie. Universite de Liege; Bélgica
Fil: Jérôme, Christine. Universite de Liege; Bélgica
Fil: Detrembleur, Christophe. Universite de Liege; Bélgica
Materia
Electron Spin Resonance
Dft
Nitroxidyl Radicals
Polymerization
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:11336/16927
Acceder
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network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Joint Theoretical Experimental Investigation of the Electron Spin Resonance Spectra of Nitroxyl Radicals: Application to Intermediates in in Situ Nitroxide Mediated Polymerization (In Situ NMP) of Vinyl MonomersZarycz, Maria Natalia CristinaBotek, EdithChampagne, BenoîtSciannaméa, ValérieJérôme, ChristineDetrembleur, ChristopheElectron Spin ResonanceDftNitroxidyl RadicalsPolymerizationhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1Density functional theory (DFT) calculations have been performed to address the structure of nitroxide intermediates in controlled radical polymerization. In a preliminary step, the reliability of different theoretical methods has been substantiated by comparing calculated hyperfine coupling constants (HFCCs) to experimental data for a set of linear and cyclic alkylnitroxyl radicals. Considering this tested approach, the nature of different nitroxides has been predicted or confirmed for (a) the reaction of C-phenyl-N-tert-butylnitrone and AIBN, (b) N-tert-butyl-α-isopropylnitrone and benzoyl peroxide, (c) tert-butyl methacrylate polymerization in the presence of sodium nitrite as mediator, and (d) for the reaction of a nitroso compound with AIBN. Values of HFCC experimentally determined have been confirmed by DFT calculations.Fil: Zarycz, Maria Natalia Cristina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Departamento de Física; Argentina. University of Namur; BélgicaFil: Botek, Edith. University of Namur. Laboratoire de Chimie Théorique; BélgicaFil: Champagne, Benoît. University of Namur. Laboratoire de Chimie Théorique; BélgicaFil: Sciannaméa, Valérie. Universite de Liege; BélgicaFil: Jérôme, Christine. Universite de Liege; BélgicaFil: Detrembleur, Christophe. Universite de Liege; BélgicaAmerican Chemical Society2008-08info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/16927Zarycz, Maria Natalia Cristina; Botek, Edith; Champagne, Benoît; Sciannaméa, Valérie; Jérôme, Christine; et al.; Joint Theoretical Experimental Investigation of the Electron Spin Resonance Spectra of Nitroxyl Radicals: Application to Intermediates in in Situ Nitroxide Mediated Polymerization (In Situ NMP) of Vinyl Monomers; American Chemical Society; Journal of Physical Chemistry B; 112; 34; 8-2008; 10432-104421089-56471520-5207enginfo:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/abs/10.1021/jp803552xinfo:eu-repo/semantics/altIdentifier/doi/10.1021/jp803552xinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-10T13:12:24Zoai:ri.conicet.gov.ar:11336/16927instacron: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:34982025-09-10 13:12:24.555CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Joint Theoretical Experimental Investigation of the Electron Spin Resonance Spectra of Nitroxyl Radicals: Application to Intermediates in in Situ Nitroxide Mediated Polymerization (In Situ NMP) of Vinyl Monomers
title Joint Theoretical Experimental Investigation of the Electron Spin Resonance Spectra of Nitroxyl Radicals: Application to Intermediates in in Situ Nitroxide Mediated Polymerization (In Situ NMP) of Vinyl Monomers
spellingShingle Joint Theoretical Experimental Investigation of the Electron Spin Resonance Spectra of Nitroxyl Radicals: Application to Intermediates in in Situ Nitroxide Mediated Polymerization (In Situ NMP) of Vinyl Monomers
Zarycz, Maria Natalia Cristina
Electron Spin Resonance
Dft
Nitroxidyl Radicals
Polymerization
title_short Joint Theoretical Experimental Investigation of the Electron Spin Resonance Spectra of Nitroxyl Radicals: Application to Intermediates in in Situ Nitroxide Mediated Polymerization (In Situ NMP) of Vinyl Monomers
title_full Joint Theoretical Experimental Investigation of the Electron Spin Resonance Spectra of Nitroxyl Radicals: Application to Intermediates in in Situ Nitroxide Mediated Polymerization (In Situ NMP) of Vinyl Monomers
title_fullStr Joint Theoretical Experimental Investigation of the Electron Spin Resonance Spectra of Nitroxyl Radicals: Application to Intermediates in in Situ Nitroxide Mediated Polymerization (In Situ NMP) of Vinyl Monomers
title_full_unstemmed Joint Theoretical Experimental Investigation of the Electron Spin Resonance Spectra of Nitroxyl Radicals: Application to Intermediates in in Situ Nitroxide Mediated Polymerization (In Situ NMP) of Vinyl Monomers
title_sort Joint Theoretical Experimental Investigation of the Electron Spin Resonance Spectra of Nitroxyl Radicals: Application to Intermediates in in Situ Nitroxide Mediated Polymerization (In Situ NMP) of Vinyl Monomers
dc.creator.none.fl_str_mv Zarycz, Maria Natalia Cristina
Botek, Edith
Champagne, Benoît
Sciannaméa, Valérie
Jérôme, Christine
Detrembleur, Christophe
author Zarycz, Maria Natalia Cristina
author_facet Zarycz, Maria Natalia Cristina
Botek, Edith
Champagne, Benoît
Sciannaméa, Valérie
Jérôme, Christine
Detrembleur, Christophe
author_role author
author2 Botek, Edith
Champagne, Benoît
Sciannaméa, Valérie
Jérôme, Christine
Detrembleur, Christophe
author2_role author
author
author
author
author
dc.subject.none.fl_str_mv Electron Spin Resonance
Dft
Nitroxidyl Radicals
Polymerization
topic Electron Spin Resonance
Dft
Nitroxidyl Radicals
Polymerization
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Density functional theory (DFT) calculations have been performed to address the structure of nitroxide intermediates in controlled radical polymerization. In a preliminary step, the reliability of different theoretical methods has been substantiated by comparing calculated hyperfine coupling constants (HFCCs) to experimental data for a set of linear and cyclic alkylnitroxyl radicals. Considering this tested approach, the nature of different nitroxides has been predicted or confirmed for (a) the reaction of C-phenyl-N-tert-butylnitrone and AIBN, (b) N-tert-butyl-α-isopropylnitrone and benzoyl peroxide, (c) tert-butyl methacrylate polymerization in the presence of sodium nitrite as mediator, and (d) for the reaction of a nitroso compound with AIBN. Values of HFCC experimentally determined have been confirmed by DFT calculations.
Fil: Zarycz, Maria Natalia Cristina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Departamento de Física; Argentina. University of Namur; Bélgica
Fil: Botek, Edith. University of Namur. Laboratoire de Chimie Théorique; Bélgica
Fil: Champagne, Benoît. University of Namur. Laboratoire de Chimie Théorique; Bélgica
Fil: Sciannaméa, Valérie. Universite de Liege; Bélgica
Fil: Jérôme, Christine. Universite de Liege; Bélgica
Fil: Detrembleur, Christophe. Universite de Liege; Bélgica
description Density functional theory (DFT) calculations have been performed to address the structure of nitroxide intermediates in controlled radical polymerization. In a preliminary step, the reliability of different theoretical methods has been substantiated by comparing calculated hyperfine coupling constants (HFCCs) to experimental data for a set of linear and cyclic alkylnitroxyl radicals. Considering this tested approach, the nature of different nitroxides has been predicted or confirmed for (a) the reaction of C-phenyl-N-tert-butylnitrone and AIBN, (b) N-tert-butyl-α-isopropylnitrone and benzoyl peroxide, (c) tert-butyl methacrylate polymerization in the presence of sodium nitrite as mediator, and (d) for the reaction of a nitroso compound with AIBN. Values of HFCC experimentally determined have been confirmed by DFT calculations.
publishDate 2008
dc.date.none.fl_str_mv 2008-08
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/11336/16927
Zarycz, Maria Natalia Cristina; Botek, Edith; Champagne, Benoît; Sciannaméa, Valérie; Jérôme, Christine; et al.; Joint Theoretical Experimental Investigation of the Electron Spin Resonance Spectra of Nitroxyl Radicals: Application to Intermediates in in Situ Nitroxide Mediated Polymerization (In Situ NMP) of Vinyl Monomers; American Chemical Society; Journal of Physical Chemistry B; 112; 34; 8-2008; 10432-10442
1089-5647
1520-5207
url http://hdl.handle.net/11336/16927
identifier_str_mv Zarycz, Maria Natalia Cristina; Botek, Edith; Champagne, Benoît; Sciannaméa, Valérie; Jérôme, Christine; et al.; Joint Theoretical Experimental Investigation of the Electron Spin Resonance Spectra of Nitroxyl Radicals: Application to Intermediates in in Situ Nitroxide Mediated Polymerization (In Situ NMP) of Vinyl Monomers; American Chemical Society; Journal of Physical Chemistry B; 112; 34; 8-2008; 10432-10442
1089-5647
1520-5207
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/abs/10.1021/jp803552x
info:eu-repo/semantics/altIdentifier/doi/10.1021/jp803552x
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 American Chemical Society
publisher.none.fl_str_mv American Chemical Society
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
_version_ 1842980646349176832
score 12.993085

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