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dc.contributor.author
Zapata Escobar, Andy Danian
dc.contributor.author
Maldonado, Alejandro Fabián
dc.contributor.author
Aucar, Gustavo Adolfo
dc.date.available
2023-07-19T12:01:38Z
dc.date.issued
2022-12
dc.identifier.citation
Zapata Escobar, Andy Danian; Maldonado, Alejandro Fabián; Aucar, Gustavo Adolfo; The LRESC-Loc Model to Analyze Magnetic Shieldings with Localized Molecular Orbitals; American Chemical Society; Journal of Physical Chemistry A; 126; 50; 12-2022; 9519-9534
dc.identifier.issn
1089-5639
dc.identifier.uri
http://hdl.handle.net/11336/204395
dc.description.abstract
The leading electronic mechanisms of relativistic effects in the NMR magnetic shieldings of heavy-atom (HA) containing molecules are well described by the linear response with elimination of small components model (LRESC). We show here first results from a new version of the LRESC model written in terms of localized molecular orbitals (LMOs) which is coined as LRESC-Loc. Those LMOs resemble "chemist's orbitals", representing lone-pairs, atomic cores, and bonds. The whole set of relativistic effects are expressed in terms of non-ligand-dependent and ligand-dependent contributions. We show the electronic origin of trends and behavior of different mechanisms in molecular systems which contain heavy elements that belong to any of the IB to VIIA groups of the periodic table. The SO mechanism has a well-defined dependence with the LPs (LPσ and LPπ) when the HAs have them, but the non-SO mechanisms mostly depend on other LMOs. In addition we propose here that the SO mechanism can be used to characterize interactions involving LPs and the non-SO mechanisms to characterize covalent and close-shell interactions. All our main results are in accord with previous findings, though we are now able to analyze them in a different manner.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
American Chemical Society
dc.rights
info:eu-repo/semantics/restrictedAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
dc.subject
LRESC
dc.subject
LOCALIZED MOLECULAR ORBITAL
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RELATIVISTIC EFFECTS
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HEAVY ATOM
dc.subject.classification
Física Atómica, Molecular y Química
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Ciencias Físicas
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CIENCIAS NATURALES Y EXACTAS
dc.title
The LRESC-Loc Model to Analyze Magnetic Shieldings with Localized Molecular Orbitals
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2023-07-07T19:26:08Z
dc.journal.volume
126
dc.journal.number
50
dc.journal.pagination
9519-9534
dc.journal.pais
Estados Unidos
dc.journal.ciudad
Maryland
dc.description.fil
Fil: Zapata Escobar, Andy Danian. 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: Maldonado, Alejandro Fabián. 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: 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
dc.journal.title
Journal of Physical Chemistry A
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1021/acs.jpca.2c05604
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/acs.jpca.2c05604
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