Theoretical estimates of the anapole magnetizabilities of C4H4X2 cyclic molecules for X=O, S, Se, and Te

Autores
Pagola, Gabriel Ignacio; Ferraro, Marta Beatriz; Provasi, Patricio Federico; Pelloni, Stefano; Lazzeretti, Paolo
Año de publicación
2014
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Calculations have been carried out for C4H4X2 cyclic molecules, with X=O, S, Se, and Te, characterized by the presence of magnetic-field induced toroidal electron currents and associated orbital anapole moments. The orbital anapole induced by a static nonuniform magnetic field B, with uniform curl C =∇× B, is rationalized via a second-rank anapole magnetizability tensor aαβ , defined as minus the second derivative of the second-order interaction energy with respect to the components Cα and Bβ. The average anapole magnetizability a equals −χ, the pseudoscalar obtained by spatial averaging of the dipole-quadrupole magnetizability χα,βγ . It has different sign for D and L enantiomeric systems and can therefore be used for chiral discrimination. Therefore, in an isotropic chiral medium, a homogeneous magnetic field induces an electronic anapole Aα, having the same magnitude, but opposite sign, for two enantiomorphs.
Fil: Pagola, Gabriel Ignacio. 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: 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: Provasi, Patricio Federico. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Modelado e Innovación Tecnológica. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Instituto de Modelado e Innovación Tecnologica; Argentina
Fil: Pelloni, Stefano. Universidad de Modena y Reggio Emilia. Departamento de Química; Italia
Fil: Lazzeretti, Paolo. Universidad de Modena y Reggio Emilia. Departamento de Química; Italia; Italia
Materia
CHIRAL DISCRIMINATION
ANAPOLE MAGNETIZABILITY
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:11336/16068
Acceder
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spelling Theoretical estimates of the anapole magnetizabilities of C4H4X2 cyclic molecules for X=O, S, Se, and TePagola, Gabriel IgnacioFerraro, Marta BeatrizProvasi, Patricio FedericoPelloni, StefanoLazzeretti, PaoloCHIRAL DISCRIMINATIONANAPOLE MAGNETIZABILITYhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1Calculations have been carried out for C4H4X2 cyclic molecules, with X=O, S, Se, and Te, characterized by the presence of magnetic-field induced toroidal electron currents and associated orbital anapole moments. The orbital anapole induced by a static nonuniform magnetic field B, with uniform curl C =∇× B, is rationalized via a second-rank anapole magnetizability tensor aαβ , defined as minus the second derivative of the second-order interaction energy with respect to the components Cα and Bβ. The average anapole magnetizability a equals −χ, the pseudoscalar obtained by spatial averaging of the dipole-quadrupole magnetizability χα,βγ . It has different sign for D and L enantiomeric systems and can therefore be used for chiral discrimination. Therefore, in an isotropic chiral medium, a homogeneous magnetic field induces an electronic anapole Aα, having the same magnitude, but opposite sign, for two enantiomorphs.Fil: Pagola, Gabriel Ignacio. 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: 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: Provasi, Patricio Federico. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Modelado e Innovación Tecnológica. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Instituto de Modelado e Innovación Tecnologica; ArgentinaFil: Pelloni, Stefano. Universidad de Modena y Reggio Emilia. Departamento de Química; ItaliaFil: Lazzeretti, Paolo. Universidad de Modena y Reggio Emilia. Departamento de Química; Italia; ItaliaAmerican Institute Of Physics2014-09info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/16068Pagola, Gabriel Ignacio; Ferraro, Marta Beatriz; Provasi, Patricio Federico; Pelloni, Stefano; Lazzeretti, Paolo; Theoretical estimates of the anapole magnetizabilities of C4H4X2 cyclic molecules for X=O, S, Se, and Te; American Institute Of Physics; Journal Of Chemical Physics; 141; 9; 9-2014; 43051-430570021-9606enginfo:eu-repo/semantics/altIdentifier/doi/10.1063/1.4893991info:eu-repo/semantics/altIdentifier/url/http://aip.scitation.org/doi/10.1063/1.4893991info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T14:39:08Zoai:ri.conicet.gov.ar:11336/16068instacron: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 14:39:08.743CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Theoretical estimates of the anapole magnetizabilities of C4H4X2 cyclic molecules for X=O, S, Se, and Te
title Theoretical estimates of the anapole magnetizabilities of C4H4X2 cyclic molecules for X=O, S, Se, and Te
spellingShingle Theoretical estimates of the anapole magnetizabilities of C4H4X2 cyclic molecules for X=O, S, Se, and Te
Pagola, Gabriel Ignacio
CHIRAL DISCRIMINATION
ANAPOLE MAGNETIZABILITY
title_short Theoretical estimates of the anapole magnetizabilities of C4H4X2 cyclic molecules for X=O, S, Se, and Te
title_full Theoretical estimates of the anapole magnetizabilities of C4H4X2 cyclic molecules for X=O, S, Se, and Te
title_fullStr Theoretical estimates of the anapole magnetizabilities of C4H4X2 cyclic molecules for X=O, S, Se, and Te
title_full_unstemmed Theoretical estimates of the anapole magnetizabilities of C4H4X2 cyclic molecules for X=O, S, Se, and Te
title_sort Theoretical estimates of the anapole magnetizabilities of C4H4X2 cyclic molecules for X=O, S, Se, and Te
dc.creator.none.fl_str_mv Pagola, Gabriel Ignacio
Ferraro, Marta Beatriz
Provasi, Patricio Federico
Pelloni, Stefano
Lazzeretti, Paolo
author Pagola, Gabriel Ignacio
author_facet Pagola, Gabriel Ignacio
Ferraro, Marta Beatriz
Provasi, Patricio Federico
Pelloni, Stefano
Lazzeretti, Paolo
author_role author
author2 Ferraro, Marta Beatriz
Provasi, Patricio Federico
Pelloni, Stefano
Lazzeretti, Paolo
author2_role author
author
author
author
dc.subject.none.fl_str_mv CHIRAL DISCRIMINATION
ANAPOLE MAGNETIZABILITY
topic CHIRAL DISCRIMINATION
ANAPOLE MAGNETIZABILITY
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Calculations have been carried out for C4H4X2 cyclic molecules, with X=O, S, Se, and Te, characterized by the presence of magnetic-field induced toroidal electron currents and associated orbital anapole moments. The orbital anapole induced by a static nonuniform magnetic field B, with uniform curl C =∇× B, is rationalized via a second-rank anapole magnetizability tensor aαβ , defined as minus the second derivative of the second-order interaction energy with respect to the components Cα and Bβ. The average anapole magnetizability a equals −χ, the pseudoscalar obtained by spatial averaging of the dipole-quadrupole magnetizability χα,βγ . It has different sign for D and L enantiomeric systems and can therefore be used for chiral discrimination. Therefore, in an isotropic chiral medium, a homogeneous magnetic field induces an electronic anapole Aα, having the same magnitude, but opposite sign, for two enantiomorphs.
Fil: Pagola, Gabriel Ignacio. 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: 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: Provasi, Patricio Federico. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Modelado e Innovación Tecnológica. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Instituto de Modelado e Innovación Tecnologica; Argentina
Fil: Pelloni, Stefano. Universidad de Modena y Reggio Emilia. Departamento de Química; Italia
Fil: Lazzeretti, Paolo. Universidad de Modena y Reggio Emilia. Departamento de Química; Italia; Italia
description Calculations have been carried out for C4H4X2 cyclic molecules, with X=O, S, Se, and Te, characterized by the presence of magnetic-field induced toroidal electron currents and associated orbital anapole moments. The orbital anapole induced by a static nonuniform magnetic field B, with uniform curl C =∇× B, is rationalized via a second-rank anapole magnetizability tensor aαβ , defined as minus the second derivative of the second-order interaction energy with respect to the components Cα and Bβ. The average anapole magnetizability a equals −χ, the pseudoscalar obtained by spatial averaging of the dipole-quadrupole magnetizability χα,βγ . It has different sign for D and L enantiomeric systems and can therefore be used for chiral discrimination. Therefore, in an isotropic chiral medium, a homogeneous magnetic field induces an electronic anapole Aα, having the same magnitude, but opposite sign, for two enantiomorphs.
publishDate 2014
dc.date.none.fl_str_mv 2014-09
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/11336/16068
Pagola, Gabriel Ignacio; Ferraro, Marta Beatriz; Provasi, Patricio Federico; Pelloni, Stefano; Lazzeretti, Paolo; Theoretical estimates of the anapole magnetizabilities of C4H4X2 cyclic molecules for X=O, S, Se, and Te; American Institute Of Physics; Journal Of Chemical Physics; 141; 9; 9-2014; 43051-43057
0021-9606
url http://hdl.handle.net/11336/16068
identifier_str_mv Pagola, Gabriel Ignacio; Ferraro, Marta Beatriz; Provasi, Patricio Federico; Pelloni, Stefano; Lazzeretti, Paolo; Theoretical estimates of the anapole magnetizabilities of C4H4X2 cyclic molecules for X=O, S, Se, and Te; American Institute Of Physics; Journal Of Chemical Physics; 141; 9; 9-2014; 43051-43057
0021-9606
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1063/1.4893991
info:eu-repo/semantics/altIdentifier/url/http://aip.scitation.org/doi/10.1063/1.4893991
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
application/pdf
application/pdf
dc.publisher.none.fl_str_mv American Institute Of Physics
publisher.none.fl_str_mv American Institute Of Physics
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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