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dc.contributor.author
Maldonado, Alejandro Fabián
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dc.contributor.author
Aucar, Gustavo Adolfo
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dc.date.available
2023-08-04T11:47:50Z
dc.date.issued
2013
dc.identifier.citation
Relativistic and correlation effects on heavy molecules containing Sn and Pb atoms; The VIIIth Congress of the International Society of Theoretical Chemical Physics; Budapest; Hungría; 2013; 1-4
dc.identifier.uri
http://hdl.handle.net/11336/206911
dc.description.abstract
A new procedure that was recently published, which mix together accurate experimental chemical shifts (delta) and theoretical magnetic shieldings (sigma) of heavy atom containing molecules, was applied on a family of heavy-halogen containing molecules to calculate the absolute value of sigma(Sn) and sigma(Pb). We found out that the absolute magnetic shielding sigma(Sn; SnMe4) in gas phase shall be close to 3852.38 ppm ± 20,33 ppm. In the case of Pb, sigma(Pb; PbMe4) shall be close to 14067.10 ppm ± 501.90. Such values correspond to the RPA level of approach within relativistic polarization propagators, that seems to be the more accurate as compared with DFT calculated values. We also studied the dependence of such shieldings with 4-component functionals as implemented in the DIRAC code. To our knowledge there are no previous studies on these matters. We show that RPA results are more reliable than the DFT ones. We argue that DFT functionals should be modified to give better results of NMR magnetic shieldings within the relativistic regime. There is a dependence between electron correlation and relativistic effects that should be introduced in one way or another in the functionals. They were parameterized in a nonrelativistic context and so cannot be used properly within the relativistic regime. In the XY4-nZn (X = Sn, Pb; Y , Z = H, F, Cl, Br, I; n = 0, 1, 2) family of compounds there should appear the newest heavy-atom effect on vicinal heavy atoms, HAVHA. We found that such effects are among the most important relativistic effects in compounds were the central atom is surrounded by three or four halogen atoms belonging to the fourth or fifth row of the Periodic Table.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
International Society of Theoretical Chemical Physics
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
RELATIVISTIC EFFECTS
dc.subject
RMN
dc.subject
CHEMICAL SHIFT
dc.subject.classification
Física Atómica, Molecular y Química
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dc.subject.classification
Ciencias Físicas
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dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
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dc.title
Relativistic and correlation effects on heavy molecules containing Sn and Pb atoms
dc.type
info:eu-repo/semantics/publishedVersion
dc.type
info:eu-repo/semantics/conferenceObject
dc.type
info:ar-repo/semantics/documento de conferencia
dc.date.updated
2022-11-25T00:27:35Z
dc.journal.pagination
1-4
dc.journal.pais
Hungría
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dc.journal.ciudad
Budapest
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.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://coulson.chem.elte.hu/istcp8/istcp8_abstract_book.pdf
dc.conicet.rol
Autor
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dc.conicet.rol
Autor
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dc.coverage
Internacional
dc.type.subtype
Congreso
dc.description.nombreEvento
The VIIIth Congress of the International Society of Theoretical Chemical Physics
dc.date.evento
2013-08-25
dc.description.ciudadEvento
Budapest
dc.description.paisEvento
Hungría
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dc.type.publicacion
Book
dc.description.institucionOrganizadora
International Society of Theoretical Chemical Physics
dc.source.libro
Book of abstracts: The VIIIth Congress of the International Society of Theoretical Chemical Physics
dc.date.eventoHasta
2013-08-31
dc.type
Congreso
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