Ammonia: The molecule for establishing 14N and 15N absolute shielding scales and a source of information on nuclear magnetic moments

Autores
Makulski, Włodzimierz; Aucar, Juan Jose; Aucar, Gustavo Adolfo
Año de publicación
2022
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Multinuclear Nuclear Magnetic Resonance (NMR) studies of the gaseous mixtures 3He/14NH3 and 3He/15NH3 are reported. Precise analysis of the 3He, 14N, 15N, and 1H resonance frequencies show a linear dependence on the gas density. Extrapolation of these results to the zero-pressure limit gives ν0(1H), ν0(14N), and ν0(15N) resonance frequencies of the isolated ammonia molecule at 300 K. The analogous value for 3He atoms in gaseous mixtures ν0(3He) was measured as well. The application of a new scheme to introduce the most important electronic effects on NMR shieldings, together with highly accurate quantum chemical shielding calculations, allows the 14/15N and 1H shielding of the isolated ammonia molecule to be obtained with the greatest accuracy and precision. For the first time, these studies were carried out on ammonia within the so-called four-component relativistic framework. The NMR frequency comparison method provides an approach for determining the 14N and 15N nuclear magnetic moments. The new shielding parameters in ammonia were used for re-evaluation of the entire nitrogen absolute shielding scale. Additionally, the absolute shielding values of several gaseous compounds and secondary reference substances in liquids were presented. It was established that 14N and 15N absolute shielding constants in 14NH3 and 15NH3 are very similar and only differ by less than 0.01 ppm, which is not usually measurable in NMR experiments. Precise calculations of 14N and 15N dipole moments were also made from these accurate shielding values.
Fil: Makulski, Włodzimierz. Uniwersytet Warszawski; Argentina
Fil: Aucar, Juan Jose. Universidad Nacional del Nordeste; Argentina. 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. Universidad Nacional del Nordeste; Argentina
Materia
HIGHLY ACCURATE CALCULATIONS
NITROGEN
SHIELDING
ABSOLUTE SCALE
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:11336/204391
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/204391
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Ammonia: The molecule for establishing 14N and 15N absolute shielding scales and a source of information on nuclear magnetic momentsMakulski, WłodzimierzAucar, Juan JoseAucar, Gustavo AdolfoHIGHLY ACCURATE CALCULATIONSNITROGENSHIELDINGABSOLUTE SCALEhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1Multinuclear Nuclear Magnetic Resonance (NMR) studies of the gaseous mixtures 3He/14NH3 and 3He/15NH3 are reported. Precise analysis of the 3He, 14N, 15N, and 1H resonance frequencies show a linear dependence on the gas density. Extrapolation of these results to the zero-pressure limit gives ν0(1H), ν0(14N), and ν0(15N) resonance frequencies of the isolated ammonia molecule at 300 K. The analogous value for 3He atoms in gaseous mixtures ν0(3He) was measured as well. The application of a new scheme to introduce the most important electronic effects on NMR shieldings, together with highly accurate quantum chemical shielding calculations, allows the 14/15N and 1H shielding of the isolated ammonia molecule to be obtained with the greatest accuracy and precision. For the first time, these studies were carried out on ammonia within the so-called four-component relativistic framework. The NMR frequency comparison method provides an approach for determining the 14N and 15N nuclear magnetic moments. The new shielding parameters in ammonia were used for re-evaluation of the entire nitrogen absolute shielding scale. Additionally, the absolute shielding values of several gaseous compounds and secondary reference substances in liquids were presented. It was established that 14N and 15N absolute shielding constants in 14NH3 and 15NH3 are very similar and only differ by less than 0.01 ppm, which is not usually measurable in NMR experiments. Precise calculations of 14N and 15N dipole moments were also made from these accurate shielding values.Fil: Makulski, Włodzimierz. Uniwersytet Warszawski; ArgentinaFil: Aucar, Juan Jose. Universidad Nacional del Nordeste; Argentina. 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; Argentina. Universidad Nacional del Nordeste; ArgentinaAmerican Institute of Physics2022-08info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/204391Makulski, Włodzimierz; Aucar, Juan Jose; Aucar, Gustavo Adolfo; Ammonia: The molecule for establishing 14N and 15N absolute shielding scales and a source of information on nuclear magnetic moments; American Institute of Physics; Journal of Chemical Physics; 157; 8; 8-2022; 84306-843160021-96061089-7690CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1063/5.0096523info:eu-repo/semantics/altIdentifier/url/https://pubs.aip.org/aip/jcp/article-abstract/157/8/084306/2841841/Ammonia-The-molecule-for-establishing-14N-and-15N?redirectedFrom=fulltextinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:44:31Zoai:ri.conicet.gov.ar:11336/204391instacron: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:34982025-09-29 09:44:31.855CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Ammonia: The molecule for establishing 14N and 15N absolute shielding scales and a source of information on nuclear magnetic moments
title Ammonia: The molecule for establishing 14N and 15N absolute shielding scales and a source of information on nuclear magnetic moments
spellingShingle Ammonia: The molecule for establishing 14N and 15N absolute shielding scales and a source of information on nuclear magnetic moments
Makulski, Włodzimierz
HIGHLY ACCURATE CALCULATIONS
NITROGEN
SHIELDING
ABSOLUTE SCALE
title_short Ammonia: The molecule for establishing 14N and 15N absolute shielding scales and a source of information on nuclear magnetic moments
title_full Ammonia: The molecule for establishing 14N and 15N absolute shielding scales and a source of information on nuclear magnetic moments
title_fullStr Ammonia: The molecule for establishing 14N and 15N absolute shielding scales and a source of information on nuclear magnetic moments
title_full_unstemmed Ammonia: The molecule for establishing 14N and 15N absolute shielding scales and a source of information on nuclear magnetic moments
title_sort Ammonia: The molecule for establishing 14N and 15N absolute shielding scales and a source of information on nuclear magnetic moments
dc.creator.none.fl_str_mv Makulski, Włodzimierz
Aucar, Juan Jose
Aucar, Gustavo Adolfo
author Makulski, Włodzimierz
author_facet Makulski, Włodzimierz
Aucar, Juan Jose
Aucar, Gustavo Adolfo
author_role author
author2 Aucar, Juan Jose
Aucar, Gustavo Adolfo
author2_role author
author
dc.subject.none.fl_str_mv HIGHLY ACCURATE CALCULATIONS
NITROGEN
SHIELDING
ABSOLUTE SCALE
topic HIGHLY ACCURATE CALCULATIONS
NITROGEN
SHIELDING
ABSOLUTE SCALE
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Multinuclear Nuclear Magnetic Resonance (NMR) studies of the gaseous mixtures 3He/14NH3 and 3He/15NH3 are reported. Precise analysis of the 3He, 14N, 15N, and 1H resonance frequencies show a linear dependence on the gas density. Extrapolation of these results to the zero-pressure limit gives ν0(1H), ν0(14N), and ν0(15N) resonance frequencies of the isolated ammonia molecule at 300 K. The analogous value for 3He atoms in gaseous mixtures ν0(3He) was measured as well. The application of a new scheme to introduce the most important electronic effects on NMR shieldings, together with highly accurate quantum chemical shielding calculations, allows the 14/15N and 1H shielding of the isolated ammonia molecule to be obtained with the greatest accuracy and precision. For the first time, these studies were carried out on ammonia within the so-called four-component relativistic framework. The NMR frequency comparison method provides an approach for determining the 14N and 15N nuclear magnetic moments. The new shielding parameters in ammonia were used for re-evaluation of the entire nitrogen absolute shielding scale. Additionally, the absolute shielding values of several gaseous compounds and secondary reference substances in liquids were presented. It was established that 14N and 15N absolute shielding constants in 14NH3 and 15NH3 are very similar and only differ by less than 0.01 ppm, which is not usually measurable in NMR experiments. Precise calculations of 14N and 15N dipole moments were also made from these accurate shielding values.
Fil: Makulski, Włodzimierz. Uniwersytet Warszawski; Argentina
Fil: Aucar, Juan Jose. Universidad Nacional del Nordeste; Argentina. 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. Universidad Nacional del Nordeste; Argentina
description Multinuclear Nuclear Magnetic Resonance (NMR) studies of the gaseous mixtures 3He/14NH3 and 3He/15NH3 are reported. Precise analysis of the 3He, 14N, 15N, and 1H resonance frequencies show a linear dependence on the gas density. Extrapolation of these results to the zero-pressure limit gives ν0(1H), ν0(14N), and ν0(15N) resonance frequencies of the isolated ammonia molecule at 300 K. The analogous value for 3He atoms in gaseous mixtures ν0(3He) was measured as well. The application of a new scheme to introduce the most important electronic effects on NMR shieldings, together with highly accurate quantum chemical shielding calculations, allows the 14/15N and 1H shielding of the isolated ammonia molecule to be obtained with the greatest accuracy and precision. For the first time, these studies were carried out on ammonia within the so-called four-component relativistic framework. The NMR frequency comparison method provides an approach for determining the 14N and 15N nuclear magnetic moments. The new shielding parameters in ammonia were used for re-evaluation of the entire nitrogen absolute shielding scale. Additionally, the absolute shielding values of several gaseous compounds and secondary reference substances in liquids were presented. It was established that 14N and 15N absolute shielding constants in 14NH3 and 15NH3 are very similar and only differ by less than 0.01 ppm, which is not usually measurable in NMR experiments. Precise calculations of 14N and 15N dipole moments were also made from these accurate shielding values.
publishDate 2022
dc.date.none.fl_str_mv 2022-08
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/11336/204391
Makulski, Włodzimierz; Aucar, Juan Jose; Aucar, Gustavo Adolfo; Ammonia: The molecule for establishing 14N and 15N absolute shielding scales and a source of information on nuclear magnetic moments; American Institute of Physics; Journal of Chemical Physics; 157; 8; 8-2022; 84306-84316
0021-9606
1089-7690
CONICET Digital
CONICET
url http://hdl.handle.net/11336/204391
identifier_str_mv Makulski, Włodzimierz; Aucar, Juan Jose; Aucar, Gustavo Adolfo; Ammonia: The molecule for establishing 14N and 15N absolute shielding scales and a source of information on nuclear magnetic moments; American Institute of Physics; Journal of Chemical Physics; 157; 8; 8-2022; 84306-84316
0021-9606
1089-7690
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1063/5.0096523
info:eu-repo/semantics/altIdentifier/url/https://pubs.aip.org/aip/jcp/article-abstract/157/8/084306/2841841/Ammonia-The-molecule-for-establishing-14N-and-15N?redirectedFrom=fulltext
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 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 13.070432

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