The influence of relativistic effects on nuclear magnetic resonance spin-spin coupling constant polarizabilities of H2O2, H2S2, H2Se2 and H2Te2

Gabriel I. Pagola; Martin A. B. Larsen; Marta B. Ferraro; Stephan P. A. Sauer

doi:10.1002/jcc.25648

The influence of relativistic effects on nuclear magnetic resonance spin-spin coupling constant polarizabilities of H₂O₂, H₂S₂, H₂Se₂ and H₂Te₂

Gabriel I. Pagola, Martin A. B. Larsen, Marta B. Ferraro, Stephan P. A. Sauer

6 Citationer (Scopus)

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.

Originalsprog	Engelsk
Tidsskrift	Journal of Computational Chemistry
Vol/bind	39
Udgave nummer	31
Sider (fra-til)	2589-2600
Antal sider	12
ISSN	0192-8651
DOI	https://doi.org/10.1002/jcc.25648
Status	Udgivet - 5 dec. 2018

Emneord

Det Natur- og Biovidenskabelige Fakultet

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Citationsformater

The influence of relativistic effects on nuclear magnetic resonance spin-spin coupling constant polarizabilities of H₂O₂, H₂S₂, H₂Se₂ and H₂Te₂. / Pagola, Gabriel I.; Larsen, Martin A. B.; Ferraro, Marta B. et al.
I: Journal of Computational Chemistry, Bind 39, Nr. 31, 05.12.2018, s. 2589-2600.

Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › peer review

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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.",

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T1 - The influence of relativistic effects on nuclear magnetic resonance spin-spin coupling constant polarizabilities of H2O2, H2S2, H2Se2 and H2Te2

AU - Pagola, Gabriel I.

AU - Larsen, Martin A. B.

AU - Ferraro, Marta B.

AU - Sauer, Stephan P. A.

PY - 2018/12/5

Y1 - 2018/12/5

N2 - 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.

AB - 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.

KW - Faculty of Science

KW - NMR

KW - Relativistic Effects

KW - density functional theory (DFT)

KW - Spin-spin coupling constant

KW - chirality

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JO - Journal of Computational Chemistry

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