A computational study of ² JHH(gem) indirect spin-spin coupling constants in simple hydrides of the second and third periods

Autores
Alkorta, Ibon; Provasi, Patricio Federico; Aucar, Gustavo Adolfo; Elguero, José
Año de publicación
2008
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Several theoretical methods have been used to compute ²JHH in neutral, anionic and cationic HXH hydrides, X being the 14 nuclei from Li to CI (28molecules). Since the calculations also provide ¹JXH spin‐spin coupling constants (SSCC), these have also been analyzed. The best results were obtained using Second-order polarization propagator approximation (SOPPA)/sadJ. The geminal coupling constants appear to be dependent on the electronegativity of the X-atom
Fil: Alkorta, Ibon. Consejo Superior de Investigaciones Científicas. Instituto de Química Medica; España
Fil: Provasi, Patricio Federico. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Aucar, Gustavo Adolfo. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Elguero, José. Consejo Superior de Investigaciones Científicas. Instituto de Química Medica; España
Materia
Nmr
Soppa
Hydrides
Geminal Coupling Constants
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:11336/24786
Acceder
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repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling A computational study of ² JHH(gem) indirect spin-spin coupling constants in simple hydrides of the second and third periodsAlkorta, IbonProvasi, Patricio FedericoAucar, Gustavo AdolfoElguero, JoséNmrSoppaHydridesGeminal Coupling Constantshttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1Several theoretical methods have been used to compute ²JHH in neutral, anionic and cationic HXH hydrides, X being the 14 nuclei from Li to CI (28molecules). Since the calculations also provide ¹JXH spin‐spin coupling constants (SSCC), these have also been analyzed. The best results were obtained using Second-order polarization propagator approximation (SOPPA)/sadJ. The geminal coupling constants appear to be dependent on the electronegativity of the X-atomFil: Alkorta, Ibon. Consejo Superior de Investigaciones Científicas. Instituto de Química Medica; EspañaFil: Provasi, Patricio Federico. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Aucar, Gustavo Adolfo. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Elguero, José. Consejo Superior de Investigaciones Científicas. Instituto de Química Medica; EspañaJohn Wiley & Sons Ltd2008-02info: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/11336/24786Alkorta, Ibon; Provasi, Patricio Federico; Aucar, Gustavo Adolfo; Elguero, José; A computational study of ² JHH(gem) indirect spin-spin coupling constants in simple hydrides of the second and third periods; John Wiley & Sons Ltd; Magnetic Resonance in Chemistry; 46; 4; 2-2008; 356-3610749-15811097-458XCONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/http://onlinelibrary.wiley.com/doi/10.1002/mrc.2181/abstractinfo:eu-repo/semantics/altIdentifier/doi/10.1002/mrc.2181info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-10T13:05:39Zoai:ri.conicet.gov.ar:11336/24786instacron: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:34982025-09-10 13:05:40.147CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv A computational study of ² JHH(gem) indirect spin-spin coupling constants in simple hydrides of the second and third periods
title A computational study of ² JHH(gem) indirect spin-spin coupling constants in simple hydrides of the second and third periods
spellingShingle A computational study of ² JHH(gem) indirect spin-spin coupling constants in simple hydrides of the second and third periods
Alkorta, Ibon
Nmr
Soppa
Hydrides
Geminal Coupling Constants
title_short A computational study of ² JHH(gem) indirect spin-spin coupling constants in simple hydrides of the second and third periods
title_full A computational study of ² JHH(gem) indirect spin-spin coupling constants in simple hydrides of the second and third periods
title_fullStr A computational study of ² JHH(gem) indirect spin-spin coupling constants in simple hydrides of the second and third periods
title_full_unstemmed A computational study of ² JHH(gem) indirect spin-spin coupling constants in simple hydrides of the second and third periods
title_sort A computational study of ² JHH(gem) indirect spin-spin coupling constants in simple hydrides of the second and third periods
dc.creator.none.fl_str_mv Alkorta, Ibon
Provasi, Patricio Federico
Aucar, Gustavo Adolfo
Elguero, José
author Alkorta, Ibon
author_facet Alkorta, Ibon
Provasi, Patricio Federico
Aucar, Gustavo Adolfo
Elguero, José
author_role author
author2 Provasi, Patricio Federico
Aucar, Gustavo Adolfo
Elguero, José
author2_role author
author
author
dc.subject.none.fl_str_mv Nmr
Soppa
Hydrides
Geminal Coupling Constants
topic Nmr
Soppa
Hydrides
Geminal Coupling Constants
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Several theoretical methods have been used to compute ²JHH in neutral, anionic and cationic HXH hydrides, X being the 14 nuclei from Li to CI (28molecules). Since the calculations also provide ¹JXH spin‐spin coupling constants (SSCC), these have also been analyzed. The best results were obtained using Second-order polarization propagator approximation (SOPPA)/sadJ. The geminal coupling constants appear to be dependent on the electronegativity of the X-atom
Fil: Alkorta, Ibon. Consejo Superior de Investigaciones Científicas. Instituto de Química Medica; España
Fil: Provasi, Patricio Federico. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Aucar, Gustavo Adolfo. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Elguero, José. Consejo Superior de Investigaciones Científicas. Instituto de Química Medica; España
description Several theoretical methods have been used to compute ²JHH in neutral, anionic and cationic HXH hydrides, X being the 14 nuclei from Li to CI (28molecules). Since the calculations also provide ¹JXH spin‐spin coupling constants (SSCC), these have also been analyzed. The best results were obtained using Second-order polarization propagator approximation (SOPPA)/sadJ. The geminal coupling constants appear to be dependent on the electronegativity of the X-atom
publishDate 2008
dc.date.none.fl_str_mv 2008-02
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/11336/24786
Alkorta, Ibon; Provasi, Patricio Federico; Aucar, Gustavo Adolfo; Elguero, José; A computational study of ² JHH(gem) indirect spin-spin coupling constants in simple hydrides of the second and third periods; John Wiley & Sons Ltd; Magnetic Resonance in Chemistry; 46; 4; 2-2008; 356-361
0749-1581
1097-458X
CONICET Digital
CONICET
url http://hdl.handle.net/11336/24786
identifier_str_mv Alkorta, Ibon; Provasi, Patricio Federico; Aucar, Gustavo Adolfo; Elguero, José; A computational study of ² JHH(gem) indirect spin-spin coupling constants in simple hydrides of the second and third periods; John Wiley & Sons Ltd; Magnetic Resonance in Chemistry; 46; 4; 2-2008; 356-361
0749-1581
1097-458X
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://onlinelibrary.wiley.com/doi/10.1002/mrc.2181/abstract
info:eu-repo/semantics/altIdentifier/doi/10.1002/mrc.2181
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 John Wiley & Sons Ltd
publisher.none.fl_str_mv John Wiley & Sons Ltd
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 12.993085

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