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dc.contributor.author
Maldonado, Alejandro Fabian
dc.contributor.author
Aucar, Gustavo Adolfo
dc.date.available
2017-05-18T14:15:51Z
dc.date.issued
2015-08
dc.identifier.citation
Maldonado, Alejandro Fabian; Aucar, Gustavo Adolfo; Absolute value of the nuclear magnetic shielding of silicon and germanium atoms in Si/Ge(CH3)4; Elsevier Science; Chemical Physics; 459; 8-2015; 125-130
dc.identifier.issn
0301-0104
dc.identifier.uri
http://hdl.handle.net/11336/16626
dc.description.abstract
The reference value of NMR magnetic shieldings, σref(X), of a nucleus X is of highest importance when theoretical analysis of chemical shifts are envisaged. For light atoms the absolute scale can be obtained using an old relationship among spin–rotation constants and magnetic shieldings, though for heavy-atom-containing molecules such nonrelativistic relationship is not valid any longer. Then, for such molecules the search for σref needs new strategies to be followed. We present here new values of σref(Si) and σref(Ge) for tetramethyl silane and tetramethyl germanium that were obtained applying a simple procedure which mix accurate experimental chemical shifts and theoretically obtained magnetic shieldings in a set of selected molecular systems. We considered that in experiments one usually measures chemical shifts, (δ). We calculated σref(Si) and σref(Ge) from a set of seventeen and sixteen heavy-halogen-containing molecules, respectively. We found out that σref[Si; Si(CH3)4] in gas phase should be close to 410.49 ± 6.77 ppm and σref[Ge; Ge(CH3)4] should be close to 1705.29 ± 19.51 ppm. Such theoretical values were obtained by performing calculations within the relativistic polarization propagator method, RelPPA, at RPA level of approach. Based on those values of σref, we recalculated the chemical shifts of the whole set of molecular systems obtaining a good reproduction of known experimental results. We also obtained a highly correlated relationship among the absolute values of the nuclear magnetic shieldings of Si and Ge atoms in halogen substituted tetrahedral compounds.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Elsevier Science
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
dc.subject
Reference Value
dc.subject
Chemical Shift
dc.subject
Polarization Propagators
dc.subject
Nmr
dc.subject.classification
Física Atómica, Molecular y Química
dc.subject.classification
Ciencias Físicas
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
dc.title
Absolute value of the nuclear magnetic shielding of silicon and germanium atoms in Si/Ge(CH3)4
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2017-05-17T13:48:09Z
dc.identifier.eissn
0301-0104
dc.journal.volume
459
dc.journal.pagination
125-130
dc.journal.pais
Países Bajos
dc.journal.ciudad
Amsterdam
dc.description.fil
Fil: Maldonado, Alejandro Fabian. 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 Tecnologica; 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 Tecnologica; Argentina
dc.journal.title
Chemical Physics
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0301010415002591
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/j.chemphys.2015.08.018
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