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dc.contributor.author
Zapata Escobar, Andy Danian
dc.contributor.author
Maldonado, Alejandro Fabián
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Mendoza Cortes, Jose L.
dc.contributor.author
Aucar, Gustavo Adolfo
dc.date.available
2024-05-27T10:39:18Z
dc.date.issued
2023-06-27
dc.identifier.citation
Zapata Escobar, Andy Danian; Maldonado, Alejandro Fabián; Mendoza Cortes, Jose L.; Aucar, Gustavo Adolfo; NMR Magnetic Shielding in Transition Metal Compounds Containing Cadmium, Platinum, and Mercury; Multidisciplinary Digital Publishing Institute; Magnetochemistry; 9; 7; 27-6-2023; 1-15
dc.identifier.issn
2312-7481
dc.identifier.uri
http://hdl.handle.net/11336/235959
dc.description.abstract
In this article, we delve into the intricate behavior of electronic mechanisms underlying NMR magnetic shieldings (Formula presented.) in molecules containing heavy atoms, such as cadmium, platinum, and mercury. Specifically, we explore Pt (Formula presented.) (X = F, Cl, Br, I; n = 4, 6) and XCl (Formula presented.) Te (Formula presented.) (Formula presented.) H (Formula presented.) (X = Cd, Hg; Y = N, P) molecular systems. It is known that the leading electronic mechanisms responsible for the relativistic effects on (Formula presented.) are well characterized by the linear response with elimination of small components model (LRESC). In this study, we present the results obtained from the innovative LRESC-Loc model, which offers the same outcomes as the LRESC model but employs localized molecular orbitals (LMOs) instead of canonical MOs. These LMOs provide a chemist’s representation of atomic core, lone pairs, and bonds. The whole set of electronic mechanisms responsible of the relativistic effects can be expressed in terms of both non-ligand-dependent and ligand-dependent contributions. We elucidate the electronic origins of trends and behaviors exhibited by these diverse mechanisms in the aforementioned molecular systems. In Pt (Formula presented.) molecules, the predominant relativistic mechanism is the well-established one-body spin–orbit ((Formula presented.)) mechanism, while the paramagnetic mass–velocity ((Formula presented.)) and Darwin ((Formula presented.)) contributing mechanisms also demand consideration. However, in Pt (Formula presented.) molecules, the (Formula presented.) contribution surpasses that of the (Formula presented.) mechanism, thus influencing the overall ligand-dependent contributions. As for complexes containing Cd and Hg, the ligand-dependent contributions exhibit similar magnitudes when nitrogen is substituted with phosphorus. The only discrepancy arises from the (Formula presented.) contribution, which changes sign between the two molecules due to the contribution of bond orbitals between the metal and tellurium atoms.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Multidisciplinary Digital Publishing Institute
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by/2.5/ar/
dc.subject
LRESC-LOC
dc.subject
MAGNETIC SHIELDING
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RELATIVISTIC EFFECTS
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TRANSITION METALS
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Física Atómica, Molecular y Química
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Ciencias Físicas
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CIENCIAS NATURALES Y EXACTAS
dc.title
NMR Magnetic Shielding in Transition Metal Compounds Containing Cadmium, Platinum, and Mercury
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2024-04-23T13:40:42Z
dc.journal.volume
9
dc.journal.number
7
dc.journal.pagination
1-15
dc.journal.pais
Suiza
dc.journal.ciudad
Basel
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: Mendoza Cortes, Jose L.. Michigan State University; Estados Unidos
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
Magnetochemistry
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://www.mdpi.com/2312-7481/9/7/165
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.3390/magnetochemistry9070165
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