Structure and single crystal EPR study of Cu(II)(L-threonine)2·H2O

Autores
Rizzi, Alberto Claudio; Piro, Oscar Enrique; Castellano, Eduardo E.; Nascimento, Otaciro R.; Brondino, Carlos Dante
Año de publicación
2000
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We report the structure and single crystal EPR studies at 9.8 and 33.3 GHz of the title compound, [Cu(C4H8NO3)2]·H2O. The Cu(II) ion is in an elongated octahedral environment equatorially trans-coordinated by two oxygen atoms and two nitrogen atoms of threonine molecules which act as bidentate ligands (mean d(Cu-O) = 1.95(1) and d(Cu-N) = 1.98(1) Å). It is axially coordinated by carboxylic oxygen atoms belonging to a pair of molecules translated in ±b (Cu-O distances of 2.478(8) and 2.972(3) Å). This axial O···Cu···O interaction gives rise to infinite copper ion chains along the b crystal axis. Neighboring chains are coupled through complex chemical paths including H-bonds and the amino acid side chain. Single crystal EPR spectra show a single, exchange-collapsed resonance at both microwave frequencies for any magnetic field orientation. We evaluated the crystal and the molecular g-tensors from the angular variation of the EPR line position. The results (g is perpendicular to = 2.060(2) and g is parallel with = 2.240(3)) indicate that the electronic ground orbital of the Cu ions is mainly of the 3d(x2-y2) type. The analysis of the angular variation of the EPR linewidth allows us to estimate a mean exchange coupling constant |J/k| = 1.45(5) K for the inter-chain chemical paths.
Fil: Rizzi, Alberto Claudio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; Argentina. Universidad Nacional del Litoral. Facultad de Bioquímica y Ciencias Biológicas. Departamento de Física; Argentina
Fil: Piro, Oscar Enrique. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; Argentina
Fil: Castellano, Eduardo E.. Universidade de Sao Paulo; Brasil
Fil: Nascimento, Otaciro R.. Universidad Nacional del Litoral. Facultad de Bioquímica y Ciencias Biológicas. Departamento de Física; Argentina. Universidade de Sao Paulo; Brasil
Fil: Brondino, Carlos Dante. Universidad Nacional del Litoral. Facultad de Bioquímica y Ciencias Biológicas. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; Argentina
Materia
AMINO ACID COMPLEXES
COPPER COMPLEXES
CRYSTAL STRUCTURES
SUPER-EXCHANGE
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:11336/97242
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/97242
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Structure and single crystal EPR study of Cu(II)(L-threonine)2·H2ORizzi, Alberto ClaudioPiro, Oscar EnriqueCastellano, Eduardo E.Nascimento, Otaciro R.Brondino, Carlos DanteAMINO ACID COMPLEXESCOPPER COMPLEXESCRYSTAL STRUCTURESSUPER-EXCHANGEhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1We report the structure and single crystal EPR studies at 9.8 and 33.3 GHz of the title compound, [Cu(C4H8NO3)2]·H2O. The Cu(II) ion is in an elongated octahedral environment equatorially trans-coordinated by two oxygen atoms and two nitrogen atoms of threonine molecules which act as bidentate ligands (mean d(Cu-O) = 1.95(1) and d(Cu-N) = 1.98(1) Å). It is axially coordinated by carboxylic oxygen atoms belonging to a pair of molecules translated in ±b (Cu-O distances of 2.478(8) and 2.972(3) Å). This axial O···Cu···O interaction gives rise to infinite copper ion chains along the b crystal axis. Neighboring chains are coupled through complex chemical paths including H-bonds and the amino acid side chain. Single crystal EPR spectra show a single, exchange-collapsed resonance at both microwave frequencies for any magnetic field orientation. We evaluated the crystal and the molecular g-tensors from the angular variation of the EPR line position. The results (g is perpendicular to = 2.060(2) and g is parallel with = 2.240(3)) indicate that the electronic ground orbital of the Cu ions is mainly of the 3d(x2-y2) type. The analysis of the angular variation of the EPR linewidth allows us to estimate a mean exchange coupling constant |J/k| = 1.45(5) K for the inter-chain chemical paths.Fil: Rizzi, Alberto Claudio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; Argentina. Universidad Nacional del Litoral. Facultad de Bioquímica y Ciencias Biológicas. Departamento de Física; ArgentinaFil: Piro, Oscar Enrique. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; ArgentinaFil: Castellano, Eduardo E.. Universidade de Sao Paulo; BrasilFil: Nascimento, Otaciro R.. Universidad Nacional del Litoral. Facultad de Bioquímica y Ciencias Biológicas. Departamento de Física; Argentina. Universidade de Sao Paulo; BrasilFil: Brondino, Carlos Dante. Universidad Nacional del Litoral. Facultad de Bioquímica y Ciencias Biológicas. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; ArgentinaElsevier Science Sa2000-07info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/97242Rizzi, Alberto Claudio; Piro, Oscar Enrique; Castellano, Eduardo E.; Nascimento, Otaciro R.; Brondino, Carlos Dante; Structure and single crystal EPR study of Cu(II)(L-threonine)2·H2O; Elsevier Science Sa; Inorganica Chimica Acta; 305; 1; 7-2000; 19-250020-1693CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/S0020-1693(00)00105-5info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0020169300001055info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T10:07:06Zoai:ri.conicet.gov.ar:11336/97242instacron: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:34982025-09-03 10:07:06.626CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Structure and single crystal EPR study of Cu(II)(L-threonine)2·H2O
title Structure and single crystal EPR study of Cu(II)(L-threonine)2·H2O
spellingShingle Structure and single crystal EPR study of Cu(II)(L-threonine)2·H2O
Rizzi, Alberto Claudio
AMINO ACID COMPLEXES
COPPER COMPLEXES
CRYSTAL STRUCTURES
SUPER-EXCHANGE
title_short Structure and single crystal EPR study of Cu(II)(L-threonine)2·H2O
title_full Structure and single crystal EPR study of Cu(II)(L-threonine)2·H2O
title_fullStr Structure and single crystal EPR study of Cu(II)(L-threonine)2·H2O
title_full_unstemmed Structure and single crystal EPR study of Cu(II)(L-threonine)2·H2O
title_sort Structure and single crystal EPR study of Cu(II)(L-threonine)2·H2O
dc.creator.none.fl_str_mv Rizzi, Alberto Claudio
Piro, Oscar Enrique
Castellano, Eduardo E.
Nascimento, Otaciro R.
Brondino, Carlos Dante
author Rizzi, Alberto Claudio
author_facet Rizzi, Alberto Claudio
Piro, Oscar Enrique
Castellano, Eduardo E.
Nascimento, Otaciro R.
Brondino, Carlos Dante
author_role author
author2 Piro, Oscar Enrique
Castellano, Eduardo E.
Nascimento, Otaciro R.
Brondino, Carlos Dante
author2_role author
author
author
author
dc.subject.none.fl_str_mv AMINO ACID COMPLEXES
COPPER COMPLEXES
CRYSTAL STRUCTURES
SUPER-EXCHANGE
topic AMINO ACID COMPLEXES
COPPER COMPLEXES
CRYSTAL STRUCTURES
SUPER-EXCHANGE
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv We report the structure and single crystal EPR studies at 9.8 and 33.3 GHz of the title compound, [Cu(C4H8NO3)2]·H2O. The Cu(II) ion is in an elongated octahedral environment equatorially trans-coordinated by two oxygen atoms and two nitrogen atoms of threonine molecules which act as bidentate ligands (mean d(Cu-O) = 1.95(1) and d(Cu-N) = 1.98(1) Å). It is axially coordinated by carboxylic oxygen atoms belonging to a pair of molecules translated in ±b (Cu-O distances of 2.478(8) and 2.972(3) Å). This axial O···Cu···O interaction gives rise to infinite copper ion chains along the b crystal axis. Neighboring chains are coupled through complex chemical paths including H-bonds and the amino acid side chain. Single crystal EPR spectra show a single, exchange-collapsed resonance at both microwave frequencies for any magnetic field orientation. We evaluated the crystal and the molecular g-tensors from the angular variation of the EPR line position. The results (g is perpendicular to = 2.060(2) and g is parallel with = 2.240(3)) indicate that the electronic ground orbital of the Cu ions is mainly of the 3d(x2-y2) type. The analysis of the angular variation of the EPR linewidth allows us to estimate a mean exchange coupling constant |J/k| = 1.45(5) K for the inter-chain chemical paths.
Fil: Rizzi, Alberto Claudio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; Argentina. Universidad Nacional del Litoral. Facultad de Bioquímica y Ciencias Biológicas. Departamento de Física; Argentina
Fil: Piro, Oscar Enrique. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; Argentina
Fil: Castellano, Eduardo E.. Universidade de Sao Paulo; Brasil
Fil: Nascimento, Otaciro R.. Universidad Nacional del Litoral. Facultad de Bioquímica y Ciencias Biológicas. Departamento de Física; Argentina. Universidade de Sao Paulo; Brasil
Fil: Brondino, Carlos Dante. Universidad Nacional del Litoral. Facultad de Bioquímica y Ciencias Biológicas. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; Argentina
description We report the structure and single crystal EPR studies at 9.8 and 33.3 GHz of the title compound, [Cu(C4H8NO3)2]·H2O. The Cu(II) ion is in an elongated octahedral environment equatorially trans-coordinated by two oxygen atoms and two nitrogen atoms of threonine molecules which act as bidentate ligands (mean d(Cu-O) = 1.95(1) and d(Cu-N) = 1.98(1) Å). It is axially coordinated by carboxylic oxygen atoms belonging to a pair of molecules translated in ±b (Cu-O distances of 2.478(8) and 2.972(3) Å). This axial O···Cu···O interaction gives rise to infinite copper ion chains along the b crystal axis. Neighboring chains are coupled through complex chemical paths including H-bonds and the amino acid side chain. Single crystal EPR spectra show a single, exchange-collapsed resonance at both microwave frequencies for any magnetic field orientation. We evaluated the crystal and the molecular g-tensors from the angular variation of the EPR line position. The results (g is perpendicular to = 2.060(2) and g is parallel with = 2.240(3)) indicate that the electronic ground orbital of the Cu ions is mainly of the 3d(x2-y2) type. The analysis of the angular variation of the EPR linewidth allows us to estimate a mean exchange coupling constant |J/k| = 1.45(5) K for the inter-chain chemical paths.
publishDate 2000
dc.date.none.fl_str_mv 2000-07
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/11336/97242
Rizzi, Alberto Claudio; Piro, Oscar Enrique; Castellano, Eduardo E.; Nascimento, Otaciro R.; Brondino, Carlos Dante; Structure and single crystal EPR study of Cu(II)(L-threonine)2·H2O; Elsevier Science Sa; Inorganica Chimica Acta; 305; 1; 7-2000; 19-25
0020-1693
CONICET Digital
CONICET
url http://hdl.handle.net/11336/97242
identifier_str_mv Rizzi, Alberto Claudio; Piro, Oscar Enrique; Castellano, Eduardo E.; Nascimento, Otaciro R.; Brondino, Carlos Dante; Structure and single crystal EPR study of Cu(II)(L-threonine)2·H2O; Elsevier Science Sa; Inorganica Chimica Acta; 305; 1; 7-2000; 19-25
0020-1693
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1016/S0020-1693(00)00105-5
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0020169300001055
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
application/pdf
dc.publisher.none.fl_str_mv Elsevier Science Sa
publisher.none.fl_str_mv Elsevier Science Sa
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 13.13397

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