NMR 1 H-Shielding Constants of Hydrogen-Bond Donor Reflect Manifestation of the Pauli Principle

Autores
Zarycz, Maria Natalia Cristina; Fonseca Guerra, Célia
Año de publicación
2018
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
NMRspectroscopy is one of the most useful methods for detection andcharacterization of hydrogen bond (H-bond) interactions in biological systems.For H-bonds X-H⋯Y, where X and Y are O or N, it is generally believed that adecrease of 1H-shielding constants relates to a shortening of H-bondsdonor-acceptor distance. Here, we investigated computationally the trend of1H-shielding constants for hydrogen-bonded protons in a series of GuanineC8-substituted GC pair model compounds as a function of the molecularstructure. Furthermore, the electron density distribution around the hydrogenatom was analyzed with the Voronoi deformation density (VDD) method. Ourfindings demonstrate that 1H-shielding values of the hydrogen bond aredetermined by the depletion of charge around the hydrogen atom which stems fromthe fact that electrons obey the Pauli exclusion principle.
Fil: Zarycz, Maria Natalia Cristina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
Fil: Fonseca Guerra, Célia. Vrije Unviversiteit; Países Bajos. Leiden University; Países Bajos
Materia
NMR
Hydrogen Bond
DFT
Deformation Density
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:11336/90889
Acceder
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network_name_str CONICET Digital (CONICET)
spelling NMR 1 H-Shielding Constants of Hydrogen-Bond Donor Reflect Manifestation of the Pauli PrincipleZarycz, Maria Natalia CristinaFonseca Guerra, CéliaNMRHydrogen BondDFTDeformation Densityhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1NMRspectroscopy is one of the most useful methods for detection andcharacterization of hydrogen bond (H-bond) interactions in biological systems.For H-bonds X-H⋯Y, where X and Y are O or N, it is generally believed that adecrease of 1H-shielding constants relates to a shortening of H-bondsdonor-acceptor distance. Here, we investigated computationally the trend of1H-shielding constants for hydrogen-bonded protons in a series of GuanineC8-substituted GC pair model compounds as a function of the molecularstructure. Furthermore, the electron density distribution around the hydrogenatom was analyzed with the Voronoi deformation density (VDD) method. Ourfindings demonstrate that 1H-shielding values of the hydrogen bond aredetermined by the depletion of charge around the hydrogen atom which stems fromthe fact that electrons obey the Pauli exclusion principle.Fil: Zarycz, Maria Natalia Cristina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; ArgentinaFil: Fonseca Guerra, Célia. Vrije Unviversiteit; Países Bajos. Leiden University; Países BajosAmerican Chemical Society2018-06info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/90889Zarycz, Maria Natalia Cristina; Fonseca Guerra, Célia; NMR 1 H-Shielding Constants of Hydrogen-Bond Donor Reflect Manifestation of the Pauli Principle; American Chemical Society; The Journal of Physical Chemistry Letters; 9; 6-2018; 3720-37241948-7185CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/10.1021/acs.jpclett.8b01502info:eu-repo/semantics/altIdentifier/doi/10.1021/acs.jpclett.8b01502info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:22:34Zoai:ri.conicet.gov.ar:11336/90889instacron: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 10:22:35.132CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv NMR 1 H-Shielding Constants of Hydrogen-Bond Donor Reflect Manifestation of the Pauli Principle
title NMR 1 H-Shielding Constants of Hydrogen-Bond Donor Reflect Manifestation of the Pauli Principle
spellingShingle NMR 1 H-Shielding Constants of Hydrogen-Bond Donor Reflect Manifestation of the Pauli Principle
Zarycz, Maria Natalia Cristina
NMR
Hydrogen Bond
DFT
Deformation Density
title_short NMR 1 H-Shielding Constants of Hydrogen-Bond Donor Reflect Manifestation of the Pauli Principle
title_full NMR 1 H-Shielding Constants of Hydrogen-Bond Donor Reflect Manifestation of the Pauli Principle
title_fullStr NMR 1 H-Shielding Constants of Hydrogen-Bond Donor Reflect Manifestation of the Pauli Principle
title_full_unstemmed NMR 1 H-Shielding Constants of Hydrogen-Bond Donor Reflect Manifestation of the Pauli Principle
title_sort NMR 1 H-Shielding Constants of Hydrogen-Bond Donor Reflect Manifestation of the Pauli Principle
dc.creator.none.fl_str_mv Zarycz, Maria Natalia Cristina
Fonseca Guerra, Célia
author Zarycz, Maria Natalia Cristina
author_facet Zarycz, Maria Natalia Cristina
Fonseca Guerra, Célia
author_role author
author2 Fonseca Guerra, Célia
author2_role author
dc.subject.none.fl_str_mv NMR
Hydrogen Bond
DFT
Deformation Density
topic NMR
Hydrogen Bond
DFT
Deformation Density
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv NMRspectroscopy is one of the most useful methods for detection andcharacterization of hydrogen bond (H-bond) interactions in biological systems.For H-bonds X-H⋯Y, where X and Y are O or N, it is generally believed that adecrease of 1H-shielding constants relates to a shortening of H-bondsdonor-acceptor distance. Here, we investigated computationally the trend of1H-shielding constants for hydrogen-bonded protons in a series of GuanineC8-substituted GC pair model compounds as a function of the molecularstructure. Furthermore, the electron density distribution around the hydrogenatom was analyzed with the Voronoi deformation density (VDD) method. Ourfindings demonstrate that 1H-shielding values of the hydrogen bond aredetermined by the depletion of charge around the hydrogen atom which stems fromthe fact that electrons obey the Pauli exclusion principle.
Fil: Zarycz, Maria Natalia Cristina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
Fil: Fonseca Guerra, Célia. Vrije Unviversiteit; Países Bajos. Leiden University; Países Bajos
description NMRspectroscopy is one of the most useful methods for detection andcharacterization of hydrogen bond (H-bond) interactions in biological systems.For H-bonds X-H⋯Y, where X and Y are O or N, it is generally believed that adecrease of 1H-shielding constants relates to a shortening of H-bondsdonor-acceptor distance. Here, we investigated computationally the trend of1H-shielding constants for hydrogen-bonded protons in a series of GuanineC8-substituted GC pair model compounds as a function of the molecularstructure. Furthermore, the electron density distribution around the hydrogenatom was analyzed with the Voronoi deformation density (VDD) method. Ourfindings demonstrate that 1H-shielding values of the hydrogen bond aredetermined by the depletion of charge around the hydrogen atom which stems fromthe fact that electrons obey the Pauli exclusion principle.
publishDate 2018
dc.date.none.fl_str_mv 2018-06
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/11336/90889
Zarycz, Maria Natalia Cristina; Fonseca Guerra, Célia; NMR 1 H-Shielding Constants of Hydrogen-Bond Donor Reflect Manifestation of the Pauli Principle; American Chemical Society; The Journal of Physical Chemistry Letters; 9; 6-2018; 3720-3724
1948-7185
CONICET Digital
CONICET
url http://hdl.handle.net/11336/90889
identifier_str_mv Zarycz, Maria Natalia Cristina; Fonseca Guerra, Célia; NMR 1 H-Shielding Constants of Hydrogen-Bond Donor Reflect Manifestation of the Pauli Principle; American Chemical Society; The Journal of Physical Chemistry Letters; 9; 6-2018; 3720-3724
1948-7185
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/10.1021/acs.jpclett.8b01502
info:eu-repo/semantics/altIdentifier/doi/10.1021/acs.jpclett.8b01502
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 Chemical Society
publisher.none.fl_str_mv American Chemical Society
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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