Investigation of the resonance-assisted hydrogen bond in model ß-diketones through localized molecular orbital analysis of the spin-spin coupling constants related to the O-H· · ·O...

Autores
Zarycz, Maria Natalia Cristina; Provasi, Patricio Federico
Año de publicación
2014
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The resonance-assisted hydrogen bond (HB) phenomenon has been studied theoretically by a localized molecular orbital (LMO) decomposition of the spin–spin coupling constants between atoms either involved or close to the O–H · · · O system of some β-diketones and their saturated counterparts. The analysis, carried out at the level of the second-order polarization propagator approximation, shows that the contributions in terms of LMO to the paramagnetic spin orbital and the spin dipolar Ramsey terms proof the importance of the delocalized π-electron structure supporting the idea of the existence of the resonance-assisted HB phenomenon phenomenon. The LMO contributions to the Fermi contact term indicate mainly the presence of the HB that may or not be linked to the π-electrons.
Fil: Zarycz, Maria Natalia Cristina. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste; Argentina
Fil: Provasi, Patricio Federico. 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 Tecnologica; Argentina
Materia
Nmr
17o; 1h; 13c
Ramsey Contribution to Sscc
Resonance-Assisted Hydrogen Bond
Localized Molecular Orbitals
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:11336/16139
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/16139
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Investigation of the resonance-assisted hydrogen bond in model ß-diketones through localized molecular orbital analysis of the spin-spin coupling constants related to the O-H· · ·O hydrogen bondZarycz, Maria Natalia CristinaProvasi, Patricio FedericoNmr17o; 1h; 13cRamsey Contribution to SsccResonance-Assisted Hydrogen BondLocalized Molecular Orbitalshttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1The resonance-assisted hydrogen bond (HB) phenomenon has been studied theoretically by a localized molecular orbital (LMO) decomposition of the spin–spin coupling constants between atoms either involved or close to the O–H · · · O system of some β-diketones and their saturated counterparts. The analysis, carried out at the level of the second-order polarization propagator approximation, shows that the contributions in terms of LMO to the paramagnetic spin orbital and the spin dipolar Ramsey terms proof the importance of the delocalized π-electron structure supporting the idea of the existence of the resonance-assisted HB phenomenon phenomenon. The LMO contributions to the Fermi contact term indicate mainly the presence of the HB that may or not be linked to the π-electrons.Fil: Zarycz, Maria Natalia Cristina. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste; ArgentinaFil: Provasi, Patricio Federico. 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 Tecnologica; ArgentinaJohn Wiley & Sons Ltd2014-09info: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/11336/16139Zarycz, Maria Natalia Cristina; Provasi, Patricio Federico; Investigation of the resonance-assisted hydrogen bond in model ß-diketones through localized molecular orbital analysis of the spin-spin coupling constants related to the O-H· · ·O hydrogen bond; John Wiley & Sons Ltd; Magnetic Resonance In Chemistry; 53; 2; 9-2014; 120-1290749-1581enginfo:eu-repo/semantics/altIdentifier/url/http://onlinelibrary.wiley.com/doi/10.1002/mrc.4152/abstractinfo:eu-repo/semantics/altIdentifier/doi/10.1002/mrc.4152info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T10:04:35Zoai:ri.conicet.gov.ar:11336/16139instacron: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:34982025-09-03 10:04:35.643CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Investigation of the resonance-assisted hydrogen bond in model ß-diketones through localized molecular orbital analysis of the spin-spin coupling constants related to the O-H· · ·O hydrogen bond
title Investigation of the resonance-assisted hydrogen bond in model ß-diketones through localized molecular orbital analysis of the spin-spin coupling constants related to the O-H· · ·O hydrogen bond
spellingShingle Investigation of the resonance-assisted hydrogen bond in model ß-diketones through localized molecular orbital analysis of the spin-spin coupling constants related to the O-H· · ·O hydrogen bond
Zarycz, Maria Natalia Cristina
Nmr
17o; 1h; 13c
Ramsey Contribution to Sscc
Resonance-Assisted Hydrogen Bond
Localized Molecular Orbitals
title_short Investigation of the resonance-assisted hydrogen bond in model ß-diketones through localized molecular orbital analysis of the spin-spin coupling constants related to the O-H· · ·O hydrogen bond
title_full Investigation of the resonance-assisted hydrogen bond in model ß-diketones through localized molecular orbital analysis of the spin-spin coupling constants related to the O-H· · ·O hydrogen bond
title_fullStr Investigation of the resonance-assisted hydrogen bond in model ß-diketones through localized molecular orbital analysis of the spin-spin coupling constants related to the O-H· · ·O hydrogen bond
title_full_unstemmed Investigation of the resonance-assisted hydrogen bond in model ß-diketones through localized molecular orbital analysis of the spin-spin coupling constants related to the O-H· · ·O hydrogen bond
title_sort Investigation of the resonance-assisted hydrogen bond in model ß-diketones through localized molecular orbital analysis of the spin-spin coupling constants related to the O-H· · ·O hydrogen bond
dc.creator.none.fl_str_mv Zarycz, Maria Natalia Cristina
Provasi, Patricio Federico
author Zarycz, Maria Natalia Cristina
author_facet Zarycz, Maria Natalia Cristina
Provasi, Patricio Federico
author_role author
author2 Provasi, Patricio Federico
author2_role author
dc.subject.none.fl_str_mv Nmr
17o; 1h; 13c
Ramsey Contribution to Sscc
Resonance-Assisted Hydrogen Bond
Localized Molecular Orbitals
topic Nmr
17o; 1h; 13c
Ramsey Contribution to Sscc
Resonance-Assisted Hydrogen Bond
Localized Molecular Orbitals
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv The resonance-assisted hydrogen bond (HB) phenomenon has been studied theoretically by a localized molecular orbital (LMO) decomposition of the spin–spin coupling constants between atoms either involved or close to the O–H · · · O system of some β-diketones and their saturated counterparts. The analysis, carried out at the level of the second-order polarization propagator approximation, shows that the contributions in terms of LMO to the paramagnetic spin orbital and the spin dipolar Ramsey terms proof the importance of the delocalized π-electron structure supporting the idea of the existence of the resonance-assisted HB phenomenon phenomenon. The LMO contributions to the Fermi contact term indicate mainly the presence of the HB that may or not be linked to the π-electrons.
Fil: Zarycz, Maria Natalia Cristina. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste; Argentina
Fil: Provasi, Patricio Federico. 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 Tecnologica; Argentina
description The resonance-assisted hydrogen bond (HB) phenomenon has been studied theoretically by a localized molecular orbital (LMO) decomposition of the spin–spin coupling constants between atoms either involved or close to the O–H · · · O system of some β-diketones and their saturated counterparts. The analysis, carried out at the level of the second-order polarization propagator approximation, shows that the contributions in terms of LMO to the paramagnetic spin orbital and the spin dipolar Ramsey terms proof the importance of the delocalized π-electron structure supporting the idea of the existence of the resonance-assisted HB phenomenon phenomenon. The LMO contributions to the Fermi contact term indicate mainly the presence of the HB that may or not be linked to the π-electrons.
publishDate 2014
dc.date.none.fl_str_mv 2014-09
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/11336/16139
Zarycz, Maria Natalia Cristina; Provasi, Patricio Federico; Investigation of the resonance-assisted hydrogen bond in model ß-diketones through localized molecular orbital analysis of the spin-spin coupling constants related to the O-H· · ·O hydrogen bond; John Wiley & Sons Ltd; Magnetic Resonance In Chemistry; 53; 2; 9-2014; 120-129
0749-1581
url http://hdl.handle.net/11336/16139
identifier_str_mv Zarycz, Maria Natalia Cristina; Provasi, Patricio Federico; Investigation of the resonance-assisted hydrogen bond in model ß-diketones through localized molecular orbital analysis of the spin-spin coupling constants related to the O-H· · ·O hydrogen bond; John Wiley & Sons Ltd; Magnetic Resonance In Chemistry; 53; 2; 9-2014; 120-129
0749-1581
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.4152/abstract
info:eu-repo/semantics/altIdentifier/doi/10.1002/mrc.4152
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
_version_ 1842269864299855872
score 13.13397

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