Nuclear charge-distribution effects on the NMR spectroscopy parameters

Autores
Maldonado, Alejandro Fabián; Giménez, Carlos Ariel; Aucar, Gustavo Adolfo
Año de publicación
2012
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We present here a systematic study about the influence of the size and type of nuclear charge-distribution models (Gaussian and point-like) on the NMR spectroscopic parameters, the nuclear magnetic shielding σ and the indirect nuclear spin J-coupling. We found that relativistic effects largely enhance the nuclear charge-distribution effects (NChDE) on those parameters being them quite sensitive to the nuclear model adopted for calculations. Results for two rare gas atoms (Kr, Rn) and few molecular systems like HX, (X = Br, I, At), CH 4, SnH 4, SnIH 3, SnI 2H 2, and PbIH 3 are presented. J-couplings are more sensitive than shieldings in both, relativistic and non-relativistic (NR) regimes. The highest effect (close to 11 of variation in relativistic calculations with that two different nuclear models) is observed for J(Pb-I) in PbIH 3. A similar effect is found for J(Pb-H) in the same molecule, close to 9. The NChDE for σ(Sn) in SnI 4-nH n with n = 1, 2 is as large as few ppm (between 3 and 8.56 ppm). For J(Sn-H) in this set of molecules, it goes from 37 Hz for SnH 4 to 54 Hz for SnI 2H 2. Furthermore, we found that the vicinal NChDE is very small though not zero. For 1J(Sn-H) in SnIH 3, the NChDE of iodine is close to 2 Hz (0.1). We also studied the NChDE on the ground state electronic energies of atoms and molecules. We found that these effects are only important within the relativistic regime but not within the NR one. They are in good agreement with previous works.
Fil: Maldonado, Alejandro Fabián. 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 Tecnológica; Argentina
Fil: Giménez, Carlos Ariel. 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 Tecnológica; Argentina
Fil: Aucar, Gustavo Adolfo. 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 Tecnológica; Argentina
Materia
Nmr
Nuclear Charge Distribution
Nse
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:11336/78435
Acceder
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spelling Nuclear charge-distribution effects on the NMR spectroscopy parametersMaldonado, Alejandro FabiánGiménez, Carlos ArielAucar, Gustavo AdolfoNmrNuclear Charge DistributionNsehttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1We present here a systematic study about the influence of the size and type of nuclear charge-distribution models (Gaussian and point-like) on the NMR spectroscopic parameters, the nuclear magnetic shielding σ and the indirect nuclear spin J-coupling. We found that relativistic effects largely enhance the nuclear charge-distribution effects (NChDE) on those parameters being them quite sensitive to the nuclear model adopted for calculations. Results for two rare gas atoms (Kr, Rn) and few molecular systems like HX, (X = Br, I, At), CH 4, SnH 4, SnIH 3, SnI 2H 2, and PbIH 3 are presented. J-couplings are more sensitive than shieldings in both, relativistic and non-relativistic (NR) regimes. The highest effect (close to 11 of variation in relativistic calculations with that two different nuclear models) is observed for J(Pb-I) in PbIH 3. A similar effect is found for J(Pb-H) in the same molecule, close to 9. The NChDE for σ(Sn) in SnI 4-nH n with n = 1, 2 is as large as few ppm (between 3 and 8.56 ppm). For J(Sn-H) in this set of molecules, it goes from 37 Hz for SnH 4 to 54 Hz for SnI 2H 2. Furthermore, we found that the vicinal NChDE is very small though not zero. For 1J(Sn-H) in SnIH 3, the NChDE of iodine is close to 2 Hz (0.1). We also studied the NChDE on the ground state electronic energies of atoms and molecules. We found that these effects are only important within the relativistic regime but not within the NR one. They are in good agreement with previous works.Fil: Maldonado, Alejandro Fabián. 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 Tecnológica; ArgentinaFil: Giménez, Carlos Ariel. 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 Tecnológica; ArgentinaFil: Aucar, Gustavo Adolfo. 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 Tecnológica; ArgentinaAmerican Institute of Physics2012-06info: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/11336/78435Maldonado, Alejandro Fabián; Giménez, Carlos Ariel; Aucar, Gustavo Adolfo; Nuclear charge-distribution effects on the NMR spectroscopy parameters; American Institute of Physics; Journal of Chemical Physics; 136; 22; 6-2012; 224110-2241200021-9606CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1063/1.4729253info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T14:37:27Zoai:ri.conicet.gov.ar:11336/78435instacron: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 14:37:27.786CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Nuclear charge-distribution effects on the NMR spectroscopy parameters
title Nuclear charge-distribution effects on the NMR spectroscopy parameters
spellingShingle Nuclear charge-distribution effects on the NMR spectroscopy parameters
Maldonado, Alejandro Fabián
Nmr
Nuclear Charge Distribution
Nse
title_short Nuclear charge-distribution effects on the NMR spectroscopy parameters
title_full Nuclear charge-distribution effects on the NMR spectroscopy parameters
title_fullStr Nuclear charge-distribution effects on the NMR spectroscopy parameters
title_full_unstemmed Nuclear charge-distribution effects on the NMR spectroscopy parameters
title_sort Nuclear charge-distribution effects on the NMR spectroscopy parameters
dc.creator.none.fl_str_mv Maldonado, Alejandro Fabián
Giménez, Carlos Ariel
Aucar, Gustavo Adolfo
author Maldonado, Alejandro Fabián
author_facet Maldonado, Alejandro Fabián
Giménez, Carlos Ariel
Aucar, Gustavo Adolfo
author_role author
author2 Giménez, Carlos Ariel
Aucar, Gustavo Adolfo
author2_role author
author
dc.subject.none.fl_str_mv Nmr
Nuclear Charge Distribution
Nse
topic Nmr
Nuclear Charge Distribution
Nse
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv We present here a systematic study about the influence of the size and type of nuclear charge-distribution models (Gaussian and point-like) on the NMR spectroscopic parameters, the nuclear magnetic shielding σ and the indirect nuclear spin J-coupling. We found that relativistic effects largely enhance the nuclear charge-distribution effects (NChDE) on those parameters being them quite sensitive to the nuclear model adopted for calculations. Results for two rare gas atoms (Kr, Rn) and few molecular systems like HX, (X = Br, I, At), CH 4, SnH 4, SnIH 3, SnI 2H 2, and PbIH 3 are presented. J-couplings are more sensitive than shieldings in both, relativistic and non-relativistic (NR) regimes. The highest effect (close to 11 of variation in relativistic calculations with that two different nuclear models) is observed for J(Pb-I) in PbIH 3. A similar effect is found for J(Pb-H) in the same molecule, close to 9. The NChDE for σ(Sn) in SnI 4-nH n with n = 1, 2 is as large as few ppm (between 3 and 8.56 ppm). For J(Sn-H) in this set of molecules, it goes from 37 Hz for SnH 4 to 54 Hz for SnI 2H 2. Furthermore, we found that the vicinal NChDE is very small though not zero. For 1J(Sn-H) in SnIH 3, the NChDE of iodine is close to 2 Hz (0.1). We also studied the NChDE on the ground state electronic energies of atoms and molecules. We found that these effects are only important within the relativistic regime but not within the NR one. They are in good agreement with previous works.
Fil: Maldonado, Alejandro Fabián. 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 Tecnológica; Argentina
Fil: Giménez, Carlos Ariel. 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 Tecnológica; Argentina
Fil: Aucar, Gustavo Adolfo. 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 Tecnológica; Argentina
description We present here a systematic study about the influence of the size and type of nuclear charge-distribution models (Gaussian and point-like) on the NMR spectroscopic parameters, the nuclear magnetic shielding σ and the indirect nuclear spin J-coupling. We found that relativistic effects largely enhance the nuclear charge-distribution effects (NChDE) on those parameters being them quite sensitive to the nuclear model adopted for calculations. Results for two rare gas atoms (Kr, Rn) and few molecular systems like HX, (X = Br, I, At), CH 4, SnH 4, SnIH 3, SnI 2H 2, and PbIH 3 are presented. J-couplings are more sensitive than shieldings in both, relativistic and non-relativistic (NR) regimes. The highest effect (close to 11 of variation in relativistic calculations with that two different nuclear models) is observed for J(Pb-I) in PbIH 3. A similar effect is found for J(Pb-H) in the same molecule, close to 9. The NChDE for σ(Sn) in SnI 4-nH n with n = 1, 2 is as large as few ppm (between 3 and 8.56 ppm). For J(Sn-H) in this set of molecules, it goes from 37 Hz for SnH 4 to 54 Hz for SnI 2H 2. Furthermore, we found that the vicinal NChDE is very small though not zero. For 1J(Sn-H) in SnIH 3, the NChDE of iodine is close to 2 Hz (0.1). We also studied the NChDE on the ground state electronic energies of atoms and molecules. We found that these effects are only important within the relativistic regime but not within the NR one. They are in good agreement with previous works.
publishDate 2012
dc.date.none.fl_str_mv 2012-06
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/11336/78435
Maldonado, Alejandro Fabián; Giménez, Carlos Ariel; Aucar, Gustavo Adolfo; Nuclear charge-distribution effects on the NMR spectroscopy parameters; American Institute of Physics; Journal of Chemical Physics; 136; 22; 6-2012; 224110-224120
0021-9606
CONICET Digital
CONICET
url http://hdl.handle.net/11336/78435
identifier_str_mv Maldonado, Alejandro Fabián; Giménez, Carlos Ariel; Aucar, Gustavo Adolfo; Nuclear charge-distribution effects on the NMR spectroscopy parameters; American Institute of Physics; Journal of Chemical Physics; 136; 22; 6-2012; 224110-224120
0021-9606
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1063/1.4729253
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
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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 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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