Level anti-crossings in ParaHydrogen Induced Polarization experiments with Cs-symmetric molecules

Autores
Buljubasich, L.; Franzoni, Maria Belen; Spiess, H.W.; Münnemann, K.
Año de publicación
2012
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Hyperpolarization by means of ParaHydrogen Induced Polarization (PHIP) has found increasing applications since its discovery. However, in the last decade only a few experiments have been reported describing the hydrogenation of symmetric molecules. A general AA′BB′ system is studied here. Calculations of the spin dynamics with the density matrix formalism support the experimental findings, providing profound understanding of the experiments in Cs-symmetric molecules. Level anti-crossings between states related to the triplet and the singlet state of one pair of the protons are identified as being responsible for hyperpolarization transfer in a PHIP experiment, when the former p-H2 protons occupy the sites AA′. The hydrogenation of acetylene dicarboxylic acid dimethylester with parahydrogen is used to illustrate the case. The theoretical treatment applied to this particular reaction explains the signal enhancements in both groups of protons in the spectrum when the sample is placed in the proper magnetic field strength, including the phase inversion of the signal of the methyl group. The treatment described here can be extended to every molecule which can be approximated as an AA′BB′ system.
Fil: Buljubasich, L.. Max Planck Institute for Polymer Research; Alemania
Fil: Franzoni, Maria Belen. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Física Enrique Gaviola. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; Argentina
Fil: Spiess, H.W.. Max Planck Institute for Polymer Research; Alemania
Fil: Münnemann, K.. Max Planck Institute for Polymer Research; Alemania
Materia
ParaHydrogen
Hyperpolarization
Energy Anticrossing
Nuclear Magnetic Resonance
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:11336/281539
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/281539
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Level anti-crossings in ParaHydrogen Induced Polarization experiments with Cs-symmetric moleculesBuljubasich, L.Franzoni, Maria BelenSpiess, H.W.Münnemann, K.ParaHydrogenHyperpolarizationEnergy AnticrossingNuclear Magnetic Resonancehttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1Hyperpolarization by means of ParaHydrogen Induced Polarization (PHIP) has found increasing applications since its discovery. However, in the last decade only a few experiments have been reported describing the hydrogenation of symmetric molecules. A general AA′BB′ system is studied here. Calculations of the spin dynamics with the density matrix formalism support the experimental findings, providing profound understanding of the experiments in Cs-symmetric molecules. Level anti-crossings between states related to the triplet and the singlet state of one pair of the protons are identified as being responsible for hyperpolarization transfer in a PHIP experiment, when the former p-H2 protons occupy the sites AA′. The hydrogenation of acetylene dicarboxylic acid dimethylester with parahydrogen is used to illustrate the case. The theoretical treatment applied to this particular reaction explains the signal enhancements in both groups of protons in the spectrum when the sample is placed in the proper magnetic field strength, including the phase inversion of the signal of the methyl group. The treatment described here can be extended to every molecule which can be approximated as an AA′BB′ system.Fil: Buljubasich, L.. Max Planck Institute for Polymer Research; AlemaniaFil: Franzoni, Maria Belen. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Física Enrique Gaviola. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; ArgentinaFil: Spiess, H.W.. Max Planck Institute for Polymer Research; AlemaniaFil: Münnemann, K.. Max Planck Institute for Polymer Research; AlemaniaAcademic Press Inc Elsevier Science2012-04info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/281539Buljubasich, L.; Franzoni, Maria Belen; Spiess, H.W.; Münnemann, K.; Level anti-crossings in ParaHydrogen Induced Polarization experiments with Cs-symmetric molecules; Academic Press Inc Elsevier Science; Journal of Magnetic Resonance; 219; 4-2012; 33-401090-7807CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/abs/pii/S1090780712001425info:eu-repo/semantics/altIdentifier/doi/10.1016/j.jmr.2012.03.020info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2026-02-26T09:58:45Zoai:ri.conicet.gov.ar:11336/281539instacron: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:34982026-02-26 09:58:46.037CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Level anti-crossings in ParaHydrogen Induced Polarization experiments with Cs-symmetric molecules
title Level anti-crossings in ParaHydrogen Induced Polarization experiments with Cs-symmetric molecules
spellingShingle Level anti-crossings in ParaHydrogen Induced Polarization experiments with Cs-symmetric molecules
Buljubasich, L.
ParaHydrogen
Hyperpolarization
Energy Anticrossing
Nuclear Magnetic Resonance
title_short Level anti-crossings in ParaHydrogen Induced Polarization experiments with Cs-symmetric molecules
title_full Level anti-crossings in ParaHydrogen Induced Polarization experiments with Cs-symmetric molecules
title_fullStr Level anti-crossings in ParaHydrogen Induced Polarization experiments with Cs-symmetric molecules
title_full_unstemmed Level anti-crossings in ParaHydrogen Induced Polarization experiments with Cs-symmetric molecules
title_sort Level anti-crossings in ParaHydrogen Induced Polarization experiments with Cs-symmetric molecules
dc.creator.none.fl_str_mv Buljubasich, L.
Franzoni, Maria Belen
Spiess, H.W.
Münnemann, K.
author Buljubasich, L.
author_facet Buljubasich, L.
Franzoni, Maria Belen
Spiess, H.W.
Münnemann, K.
author_role author
author2 Franzoni, Maria Belen
Spiess, H.W.
Münnemann, K.
author2_role author
author
author
dc.subject.none.fl_str_mv ParaHydrogen
Hyperpolarization
Energy Anticrossing
Nuclear Magnetic Resonance
topic ParaHydrogen
Hyperpolarization
Energy Anticrossing
Nuclear Magnetic Resonance
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Hyperpolarization by means of ParaHydrogen Induced Polarization (PHIP) has found increasing applications since its discovery. However, in the last decade only a few experiments have been reported describing the hydrogenation of symmetric molecules. A general AA′BB′ system is studied here. Calculations of the spin dynamics with the density matrix formalism support the experimental findings, providing profound understanding of the experiments in Cs-symmetric molecules. Level anti-crossings between states related to the triplet and the singlet state of one pair of the protons are identified as being responsible for hyperpolarization transfer in a PHIP experiment, when the former p-H2 protons occupy the sites AA′. The hydrogenation of acetylene dicarboxylic acid dimethylester with parahydrogen is used to illustrate the case. The theoretical treatment applied to this particular reaction explains the signal enhancements in both groups of protons in the spectrum when the sample is placed in the proper magnetic field strength, including the phase inversion of the signal of the methyl group. The treatment described here can be extended to every molecule which can be approximated as an AA′BB′ system.
Fil: Buljubasich, L.. Max Planck Institute for Polymer Research; Alemania
Fil: Franzoni, Maria Belen. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Física Enrique Gaviola. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; Argentina
Fil: Spiess, H.W.. Max Planck Institute for Polymer Research; Alemania
Fil: Münnemann, K.. Max Planck Institute for Polymer Research; Alemania
description Hyperpolarization by means of ParaHydrogen Induced Polarization (PHIP) has found increasing applications since its discovery. However, in the last decade only a few experiments have been reported describing the hydrogenation of symmetric molecules. A general AA′BB′ system is studied here. Calculations of the spin dynamics with the density matrix formalism support the experimental findings, providing profound understanding of the experiments in Cs-symmetric molecules. Level anti-crossings between states related to the triplet and the singlet state of one pair of the protons are identified as being responsible for hyperpolarization transfer in a PHIP experiment, when the former p-H2 protons occupy the sites AA′. The hydrogenation of acetylene dicarboxylic acid dimethylester with parahydrogen is used to illustrate the case. The theoretical treatment applied to this particular reaction explains the signal enhancements in both groups of protons in the spectrum when the sample is placed in the proper magnetic field strength, including the phase inversion of the signal of the methyl group. The treatment described here can be extended to every molecule which can be approximated as an AA′BB′ system.
publishDate 2012
dc.date.none.fl_str_mv 2012-04
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/11336/281539
Buljubasich, L.; Franzoni, Maria Belen; Spiess, H.W.; Münnemann, K.; Level anti-crossings in ParaHydrogen Induced Polarization experiments with Cs-symmetric molecules; Academic Press Inc Elsevier Science; Journal of Magnetic Resonance; 219; 4-2012; 33-40
1090-7807
CONICET Digital
CONICET
url http://hdl.handle.net/11336/281539
identifier_str_mv Buljubasich, L.; Franzoni, Maria Belen; Spiess, H.W.; Münnemann, K.; Level anti-crossings in ParaHydrogen Induced Polarization experiments with Cs-symmetric molecules; Academic Press Inc Elsevier Science; Journal of Magnetic Resonance; 219; 4-2012; 33-40
1090-7807
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/abs/pii/S1090780712001425
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.jmr.2012.03.020
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
dc.publisher.none.fl_str_mv Academic Press Inc Elsevier Science
publisher.none.fl_str_mv Academic Press Inc Elsevier Science
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 13.176822

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