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dc.contributor.author
Montero, Marcos David Alejandro  
dc.contributor.author
Martínez, Fernando Ariel  
dc.contributor.author
Aucar, Gustavo Adolfo  
dc.date.available
2020-05-26T16:34:57Z  
dc.date.issued
2019-07  
dc.identifier.citation
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  
dc.identifier.issn
1463-9076  
dc.identifier.uri
http://hdl.handle.net/11336/105891  
dc.description.abstract
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.  
dc.format
application/pdf  
dc.language.iso
eng  
dc.publisher
Royal Society of Chemistry  
dc.rights
info:eu-repo/semantics/openAccess  
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/  
dc.subject
RAHB  
dc.subject
CAHB  
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Hydrogen bonds  
dc.subject.classification
Física Atómica, Molecular y Química  
dc.subject.classification
Ciencias Físicas  
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CIENCIAS NATURALES Y EXACTAS  
dc.title
Magnetic descriptors of hydrogen bonds in malonaldehyde and its derivatives  
dc.type
info:eu-repo/semantics/article  
dc.type
info:ar-repo/semantics/artículo  
dc.type
info:eu-repo/semantics/publishedVersion  
dc.date.updated
2020-05-19T18:59:03Z  
dc.identifier.eissn
1463-9076  
dc.journal.volume
21  
dc.journal.number
36  
dc.journal.pagination
19742-19754  
dc.journal.pais
Reino Unido  
dc.journal.ciudad
Cambridge  
dc.description.fil
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  
dc.description.fil
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  
dc.description.fil
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  
dc.journal.title
Physical Chemistry Chemical Physics  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://pubs.rsc.org/en/Content/ArticleLanding/2019/CP/C9CP02995H  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/https://doi.org/10.1039/C9CP02995H