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dc.contributor.author
Pagola, Gabriel Ignacio
dc.contributor.author
Larsen, Martin Alex Bjørn
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Ferraro, Marta Beatriz
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Sauer, Stephan P. A.
dc.date.available
2020-02-06T17:33:23Z
dc.date.issued
2018-12
dc.identifier.citation
Pagola, Gabriel Ignacio; Larsen, Martin Alex Bjørn; Ferraro, Marta Beatriz; Sauer, Stephan P. A.; The influence of relativistic effects on nuclear magnetic resonance spin–spin coupling constant polarizabilities of H2O2, H2S2, H2Se2, and H2Te2; John Wiley & Sons Inc; Journal of Computational Chemistry; 39; 31; 12-2018; 2589-2600
dc.identifier.issn
0192-8651
dc.identifier.uri
http://hdl.handle.net/11336/96831
dc.description.abstract
Relativistic and nonrelativistic calculations have been performed on hydrogen peroxide, dihydrogen disulfide, dihydrogen diselenide, and dihydrogen ditelluride, H2X2 (X = O, S, Se, Te), to investigate the consequences of relativistic effects on their structures as well as their nuclear magnetic resonance (NMR) spin–spin coupling constants and spin–spin coupling constant polarizabilites. The study has been performed using both one-component nonrelativistic and four-component relativistic calculations at the density functional theory (DFT) level with the B3LYP exchange-correlation functional. The calculation of nuclear spin–spin coupling constant polarizabilities has been performed by evaluating the components of the third order tensor, nuclear spin–spin coupling polarizability, using quadratic response theory. From this, the pseudoscalar associated with this tensor has also been calculated. The results show that relativistic corrections become very important for H2Se2 and H2Te2 and hint that a new chiral discrimination technique via NMR spectroscopy might be possible for molecules containing elements like Se or Te.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
John Wiley & Sons Inc
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
CHIRAL DISCRIMINATION
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ELECTRIC DIPOLE POLARIZABILITY OF NUCLEAR SPIN-SPIN COUPLING
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NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY
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RELATIVISTIC EFFECTS
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SPIN-SPIN COUPLING CONSTANT
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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
The influence of relativistic effects on nuclear magnetic resonance spin–spin coupling constant polarizabilities of H2O2, H2S2, H2Se2, and H2Te2
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2019-10-22T17:37:04Z
dc.journal.volume
39
dc.journal.number
31
dc.journal.pagination
2589-2600
dc.journal.pais
Estados Unidos
dc.journal.ciudad
Hoboken
dc.description.fil
Fil: Pagola, Gabriel Ignacio. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina
dc.description.fil
Fil: Larsen, Martin Alex Bjørn. Universidad de Copenhagen; Dinamarca
dc.description.fil
Fil: Ferraro, Marta Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina
dc.description.fil
Fil: Sauer, Stephan P. A.. Universidad de Copenhagen; Dinamarca
dc.journal.title
Journal of Computational Chemistry
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://onlinelibrary.wiley.com/doi/full/10.1002/jcc.25648
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/https://doi.org/10.1002/jcc.25648
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