Ring current effects on nuclear magnetic shielding of carbon in the benzene molecule

Autores
Ferraro, Marta Beatriz; Faglioni, F.; Ligabue, A.; Pelloni, Stefano; Lazzeretti, Paolo
Año de publicación
2005
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The differential Biot-Savart law of classical electrodynamics was applied to develop a ring current model for the magnetic shielding of the carbon nucleus in benzene. It is shown that the local effect of the π currents, induced by a magnetic field normal to the molecular plane, on the σC out-of-plane shielding tensor component vanishes. However, approximately 10% of σC is due to the shielding contributions from π current density in the region of the other carbon atoms. Magnetic shielding density maps obtained via quantum mechanical procedures confirm the predictions of the classical model.
Fil: Ferraro, Marta Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina
Fil: Faglioni, F.. Università Di Modena E Reggio Emilia.; Italia
Fil: Ligabue, A.. Università Di Modena E Reggio Emilia.; Italia
Fil: Pelloni, Stefano. Università Di Modena E Reggio Emilia.; Italia
Fil: Lazzeretti, Paolo. Università Di Modena E Reggio Emilia.; Italia
Materia
BENZENE
CARBON
DIFFERENTIAL BIOT-SAVART LAW
MAGNETIC SHIELDING
NMR
RING CURRENT
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:11336/73155
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Ring current effects on nuclear magnetic shielding of carbon in the benzene moleculeFerraro, Marta BeatrizFaglioni, F.Ligabue, A.Pelloni, StefanoLazzeretti, PaoloBENZENECARBONDIFFERENTIAL BIOT-SAVART LAWMAGNETIC SHIELDINGNMRRING CURRENThttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1The differential Biot-Savart law of classical electrodynamics was applied to develop a ring current model for the magnetic shielding of the carbon nucleus in benzene. It is shown that the local effect of the π currents, induced by a magnetic field normal to the molecular plane, on the σC out-of-plane shielding tensor component vanishes. However, approximately 10% of σC is due to the shielding contributions from π current density in the region of the other carbon atoms. Magnetic shielding density maps obtained via quantum mechanical procedures confirm the predictions of the classical model.Fil: Ferraro, Marta Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; ArgentinaFil: Faglioni, F.. Università Di Modena E Reggio Emilia.; ItaliaFil: Ligabue, A.. Università Di Modena E Reggio Emilia.; ItaliaFil: Pelloni, Stefano. Università Di Modena E Reggio Emilia.; ItaliaFil: Lazzeretti, Paolo. Università Di Modena E Reggio Emilia.; ItaliaJohn Wiley & Sons Ltd2005-12info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/73155Ferraro, Marta Beatriz; Faglioni, F.; Ligabue, A.; Pelloni, Stefano; Lazzeretti, Paolo; Ring current effects on nuclear magnetic shielding of carbon in the benzene molecule; John Wiley & Sons Ltd; Magnetic Resonance in Chemistry; 43; 4; 12-2005; 316-3200749-1581CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1002/mrc.1536info:eu-repo/semantics/altIdentifier/url/https://onlinelibrary.wiley.com/doi/abs/10.1002/mrc.1536info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-11-12T09:47:29Zoai:ri.conicet.gov.ar:11336/73155instacron: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:34982025-11-12 09:47:29.984CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Ring current effects on nuclear magnetic shielding of carbon in the benzene molecule
title Ring current effects on nuclear magnetic shielding of carbon in the benzene molecule
spellingShingle Ring current effects on nuclear magnetic shielding of carbon in the benzene molecule
Ferraro, Marta Beatriz
BENZENE
CARBON
DIFFERENTIAL BIOT-SAVART LAW
MAGNETIC SHIELDING
NMR
RING CURRENT
title_short Ring current effects on nuclear magnetic shielding of carbon in the benzene molecule
title_full Ring current effects on nuclear magnetic shielding of carbon in the benzene molecule
title_fullStr Ring current effects on nuclear magnetic shielding of carbon in the benzene molecule
title_full_unstemmed Ring current effects on nuclear magnetic shielding of carbon in the benzene molecule
title_sort Ring current effects on nuclear magnetic shielding of carbon in the benzene molecule
dc.creator.none.fl_str_mv Ferraro, Marta Beatriz
Faglioni, F.
Ligabue, A.
Pelloni, Stefano
Lazzeretti, Paolo
author Ferraro, Marta Beatriz
author_facet Ferraro, Marta Beatriz
Faglioni, F.
Ligabue, A.
Pelloni, Stefano
Lazzeretti, Paolo
author_role author
author2 Faglioni, F.
Ligabue, A.
Pelloni, Stefano
Lazzeretti, Paolo
author2_role author
author
author
author
dc.subject.none.fl_str_mv BENZENE
CARBON
DIFFERENTIAL BIOT-SAVART LAW
MAGNETIC SHIELDING
NMR
RING CURRENT
topic BENZENE
CARBON
DIFFERENTIAL BIOT-SAVART LAW
MAGNETIC SHIELDING
NMR
RING CURRENT
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv The differential Biot-Savart law of classical electrodynamics was applied to develop a ring current model for the magnetic shielding of the carbon nucleus in benzene. It is shown that the local effect of the π currents, induced by a magnetic field normal to the molecular plane, on the σC out-of-plane shielding tensor component vanishes. However, approximately 10% of σC is due to the shielding contributions from π current density in the region of the other carbon atoms. Magnetic shielding density maps obtained via quantum mechanical procedures confirm the predictions of the classical model.
Fil: Ferraro, Marta Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina
Fil: Faglioni, F.. Università Di Modena E Reggio Emilia.; Italia
Fil: Ligabue, A.. Università Di Modena E Reggio Emilia.; Italia
Fil: Pelloni, Stefano. Università Di Modena E Reggio Emilia.; Italia
Fil: Lazzeretti, Paolo. Università Di Modena E Reggio Emilia.; Italia
description The differential Biot-Savart law of classical electrodynamics was applied to develop a ring current model for the magnetic shielding of the carbon nucleus in benzene. It is shown that the local effect of the π currents, induced by a magnetic field normal to the molecular plane, on the σC out-of-plane shielding tensor component vanishes. However, approximately 10% of σC is due to the shielding contributions from π current density in the region of the other carbon atoms. Magnetic shielding density maps obtained via quantum mechanical procedures confirm the predictions of the classical model.
publishDate 2005
dc.date.none.fl_str_mv 2005-12
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/11336/73155
Ferraro, Marta Beatriz; Faglioni, F.; Ligabue, A.; Pelloni, Stefano; Lazzeretti, Paolo; Ring current effects on nuclear magnetic shielding of carbon in the benzene molecule; John Wiley & Sons Ltd; Magnetic Resonance in Chemistry; 43; 4; 12-2005; 316-320
0749-1581
CONICET Digital
CONICET
url http://hdl.handle.net/11336/73155
identifier_str_mv Ferraro, Marta Beatriz; Faglioni, F.; Ligabue, A.; Pelloni, Stefano; Lazzeretti, Paolo; Ring current effects on nuclear magnetic shielding of carbon in the benzene molecule; John Wiley & Sons Ltd; Magnetic Resonance in Chemistry; 43; 4; 12-2005; 316-320
0749-1581
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1002/mrc.1536
info:eu-repo/semantics/altIdentifier/url/https://onlinelibrary.wiley.com/doi/abs/10.1002/mrc.1536
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 Ltd
publisher.none.fl_str_mv John Wiley & Sons Ltd
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_ 1848597951601967104
score 12.976206

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