Magnetic descriptors of hydrogen bonds in malonaldehyde and its derivatives

Autores
Montero, Marcos David Alejandro; Martínez, Fernando Ariel; Aucar, Gustavo Adolfo
Año de publicación
2019
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The nature of the hydrogen bond, HB, as such is still unknown, though a few of its most fundamental features has been uncovered during the last few decades. At the moment, it is possible to obtain reliable results for only a few of its broadest properties, like magnetic properties. They could give new insights into the physics underlying the strength and features of HBs. In this article we analyze the electronic origin of the NMR spectroscopic parameters of malonaldehyde, MA, and some substituted MAs. These substituted MAs are such that the H-bonds are assisted by one of two phenomena: resonance, RAHB, or charge, CAHB. We have studied the dependences of these parameters on two of the main factors which contribute the most to both phenomena, the geometrical and electronic factors, and found out how they can be used to characterize RAHB or CAHB by means of reliable theoretical calculations. We show that in the set of compounds analyzed here (i) the shielding of the proton of the H-bond can be used as a measure of the strength of the HB and (ii) the relation between the contact and non-contact mechanisms of J-couplings between donor and acceptor atoms is a reliable descriptor of whether the H-bond is resonance assisted or charge assisted.
Fil: Montero, Marcos David Alejandro. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura. Departamento de Física; 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: Martínez, Fernando 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. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura. Departamento de Física; 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. Facultad de Ciencias Exactas y Naturales y Agrimensura. Departamento de Física; Argentina
Materia
RAHB
CAHB
Hydrogen bonds
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:11336/105891
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/105891
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network_name_str CONICET Digital (CONICET)
spelling Magnetic descriptors of hydrogen bonds in malonaldehyde and its derivativesMontero, Marcos David AlejandroMartínez, Fernando ArielAucar, Gustavo AdolfoRAHBCAHBHydrogen bondshttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1The nature of the hydrogen bond, HB, as such is still unknown, though a few of its most fundamental features has been uncovered during the last few decades. At the moment, it is possible to obtain reliable results for only a few of its broadest properties, like magnetic properties. They could give new insights into the physics underlying the strength and features of HBs. In this article we analyze the electronic origin of the NMR spectroscopic parameters of malonaldehyde, MA, and some substituted MAs. These substituted MAs are such that the H-bonds are assisted by one of two phenomena: resonance, RAHB, or charge, CAHB. We have studied the dependences of these parameters on two of the main factors which contribute the most to both phenomena, the geometrical and electronic factors, and found out how they can be used to characterize RAHB or CAHB by means of reliable theoretical calculations. We show that in the set of compounds analyzed here (i) the shielding of the proton of the H-bond can be used as a measure of the strength of the HB and (ii) the relation between the contact and non-contact mechanisms of J-couplings between donor and acceptor atoms is a reliable descriptor of whether the H-bond is resonance assisted or charge assisted.Fil: Montero, Marcos David Alejandro. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura. Departamento de Física; 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: Martínez, Fernando 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. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura. Departamento de Física; 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. Facultad de Ciencias Exactas y Naturales y Agrimensura. Departamento de Física; ArgentinaRoyal Society of Chemistry2019-07info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/105891Montero, Marcos David Alejandro; Martínez, Fernando Ariel; Aucar, Gustavo Adolfo; Magnetic descriptors of hydrogen bonds in malonaldehyde and its derivatives; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 21; 36; 7-2019; 19742-197541463-90761463-9076CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/http://pubs.rsc.org/en/Content/ArticleLanding/2019/CP/C9CP02995Hinfo:eu-repo/semantics/altIdentifier/doi/10.1039/C9CP02995Hinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:47:22Zoai:ri.conicet.gov.ar:11336/105891instacron: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 09:47:22.858CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Magnetic descriptors of hydrogen bonds in malonaldehyde and its derivatives
title Magnetic descriptors of hydrogen bonds in malonaldehyde and its derivatives
spellingShingle Magnetic descriptors of hydrogen bonds in malonaldehyde and its derivatives
Montero, Marcos David Alejandro
RAHB
CAHB
Hydrogen bonds
title_short Magnetic descriptors of hydrogen bonds in malonaldehyde and its derivatives
title_full Magnetic descriptors of hydrogen bonds in malonaldehyde and its derivatives
title_fullStr Magnetic descriptors of hydrogen bonds in malonaldehyde and its derivatives
title_full_unstemmed Magnetic descriptors of hydrogen bonds in malonaldehyde and its derivatives
title_sort Magnetic descriptors of hydrogen bonds in malonaldehyde and its derivatives
dc.creator.none.fl_str_mv Montero, Marcos David Alejandro
Martínez, Fernando Ariel
Aucar, Gustavo Adolfo
author Montero, Marcos David Alejandro
author_facet Montero, Marcos David Alejandro
Martínez, Fernando Ariel
Aucar, Gustavo Adolfo
author_role author
author2 Martínez, Fernando Ariel
Aucar, Gustavo Adolfo
author2_role author
author
dc.subject.none.fl_str_mv RAHB
CAHB
Hydrogen bonds
topic RAHB
CAHB
Hydrogen bonds
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 nature of the hydrogen bond, HB, as such is still unknown, though a few of its most fundamental features has been uncovered during the last few decades. At the moment, it is possible to obtain reliable results for only a few of its broadest properties, like magnetic properties. They could give new insights into the physics underlying the strength and features of HBs. In this article we analyze the electronic origin of the NMR spectroscopic parameters of malonaldehyde, MA, and some substituted MAs. These substituted MAs are such that the H-bonds are assisted by one of two phenomena: resonance, RAHB, or charge, CAHB. We have studied the dependences of these parameters on two of the main factors which contribute the most to both phenomena, the geometrical and electronic factors, and found out how they can be used to characterize RAHB or CAHB by means of reliable theoretical calculations. We show that in the set of compounds analyzed here (i) the shielding of the proton of the H-bond can be used as a measure of the strength of the HB and (ii) the relation between the contact and non-contact mechanisms of J-couplings between donor and acceptor atoms is a reliable descriptor of whether the H-bond is resonance assisted or charge assisted.
Fil: Montero, Marcos David Alejandro. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura. Departamento de Física; 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: Martínez, Fernando 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. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura. Departamento de Física; 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. Facultad de Ciencias Exactas y Naturales y Agrimensura. Departamento de Física; Argentina
description The nature of the hydrogen bond, HB, as such is still unknown, though a few of its most fundamental features has been uncovered during the last few decades. At the moment, it is possible to obtain reliable results for only a few of its broadest properties, like magnetic properties. They could give new insights into the physics underlying the strength and features of HBs. In this article we analyze the electronic origin of the NMR spectroscopic parameters of malonaldehyde, MA, and some substituted MAs. These substituted MAs are such that the H-bonds are assisted by one of two phenomena: resonance, RAHB, or charge, CAHB. We have studied the dependences of these parameters on two of the main factors which contribute the most to both phenomena, the geometrical and electronic factors, and found out how they can be used to characterize RAHB or CAHB by means of reliable theoretical calculations. We show that in the set of compounds analyzed here (i) the shielding of the proton of the H-bond can be used as a measure of the strength of the HB and (ii) the relation between the contact and non-contact mechanisms of J-couplings between donor and acceptor atoms is a reliable descriptor of whether the H-bond is resonance assisted or charge assisted.
publishDate 2019
dc.date.none.fl_str_mv 2019-07
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/11336/105891
Montero, Marcos David Alejandro; Martínez, Fernando Ariel; Aucar, Gustavo Adolfo; Magnetic descriptors of hydrogen bonds in malonaldehyde and its derivatives; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 21; 36; 7-2019; 19742-19754
1463-9076
1463-9076
CONICET Digital
CONICET
url http://hdl.handle.net/11336/105891
identifier_str_mv Montero, Marcos David Alejandro; Martínez, Fernando Ariel; Aucar, Gustavo Adolfo; Magnetic descriptors of hydrogen bonds in malonaldehyde and its derivatives; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 21; 36; 7-2019; 19742-19754
1463-9076
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.rsc.org/en/Content/ArticleLanding/2019/CP/C9CP02995H
info:eu-repo/semantics/altIdentifier/doi/10.1039/C9CP02995H
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
application/pdf
dc.publisher.none.fl_str_mv Royal Society of Chemistry
publisher.none.fl_str_mv Royal Society of Chemistry
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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