The influence of relativistic effects on nuclear magnetic resonance spin–spin coupling constant polarizabilities of H2O2, H2S2, H2Se2, and H2Te2
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 reso...
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2018
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| Acceso en línea: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01928651_v39_n31_p2589_Pagola http://hdl.handle.net/20.500.12110/paper_01928651_v39_n31_p2589_Pagola |
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paper:paper_01928651_v39_n31_p2589_Pagola2023-06-08T15:20:01Z The influence of relativistic effects on nuclear magnetic resonance spin–spin coupling constant polarizabilities of H2O2, H2S2, H2Se2, and H2Te2 Chiral discrimination Electric dipole polarizability of nuclear spin-spin coupling Nuclear magnetic resonance spectroscopy Relativistic effects spin-spin coupling constant Density functional theory Magnetism Nuclear magnetic resonance Nuclear magnetic resonance spectroscopy Polarization Relativity Selenium compounds Spin dynamics Stereochemistry Sulfur compounds Tellurium compounds Tensors Chiral discrimination Exchange-correlation functionals Nonrelativistic calculations Nuclear Magnetic Resonance (NMR) Nuclear spins Relativistic calculations Relativistic effects Spin-spin coupling constants Electron spin resonance spectroscopy 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. © 2018 Wiley Periodicals, Inc. © 2018 Wiley Periodicals, Inc. 2018 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01928651_v39_n31_p2589_Pagola http://hdl.handle.net/20.500.12110/paper_01928651_v39_n31_p2589_Pagola |
| institution |
Universidad de Buenos Aires |
| institution_str |
I-28 |
| repository_str |
R-134 |
| collection |
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| topic |
Chiral discrimination Electric dipole polarizability of nuclear spin-spin coupling Nuclear magnetic resonance spectroscopy Relativistic effects spin-spin coupling constant Density functional theory Magnetism Nuclear magnetic resonance Nuclear magnetic resonance spectroscopy Polarization Relativity Selenium compounds Spin dynamics Stereochemistry Sulfur compounds Tellurium compounds Tensors Chiral discrimination Exchange-correlation functionals Nonrelativistic calculations Nuclear Magnetic Resonance (NMR) Nuclear spins Relativistic calculations Relativistic effects Spin-spin coupling constants Electron spin resonance spectroscopy |
| spellingShingle |
Chiral discrimination Electric dipole polarizability of nuclear spin-spin coupling Nuclear magnetic resonance spectroscopy Relativistic effects spin-spin coupling constant Density functional theory Magnetism Nuclear magnetic resonance Nuclear magnetic resonance spectroscopy Polarization Relativity Selenium compounds Spin dynamics Stereochemistry Sulfur compounds Tellurium compounds Tensors Chiral discrimination Exchange-correlation functionals Nonrelativistic calculations Nuclear Magnetic Resonance (NMR) Nuclear spins Relativistic calculations Relativistic effects Spin-spin coupling constants Electron spin resonance spectroscopy The influence of relativistic effects on nuclear magnetic resonance spin–spin coupling constant polarizabilities of H2O2, H2S2, H2Se2, and H2Te2 |
| topic_facet |
Chiral discrimination Electric dipole polarizability of nuclear spin-spin coupling Nuclear magnetic resonance spectroscopy Relativistic effects spin-spin coupling constant Density functional theory Magnetism Nuclear magnetic resonance Nuclear magnetic resonance spectroscopy Polarization Relativity Selenium compounds Spin dynamics Stereochemistry Sulfur compounds Tellurium compounds Tensors Chiral discrimination Exchange-correlation functionals Nonrelativistic calculations Nuclear Magnetic Resonance (NMR) Nuclear spins Relativistic calculations Relativistic effects Spin-spin coupling constants Electron spin resonance spectroscopy |
| description |
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. © 2018 Wiley Periodicals, Inc. © 2018 Wiley Periodicals, Inc. |
| title |
The influence of relativistic effects on nuclear magnetic resonance spin–spin coupling constant polarizabilities of H2O2, H2S2, H2Se2, and H2Te2 |
| title_short |
The influence of relativistic effects on nuclear magnetic resonance spin–spin coupling constant polarizabilities of H2O2, H2S2, H2Se2, and H2Te2 |
| title_full |
The influence of relativistic effects on nuclear magnetic resonance spin–spin coupling constant polarizabilities of H2O2, H2S2, H2Se2, and H2Te2 |
| title_fullStr |
The influence of relativistic effects on nuclear magnetic resonance spin–spin coupling constant polarizabilities of H2O2, H2S2, H2Se2, and H2Te2 |
| title_full_unstemmed |
The influence of relativistic effects on nuclear magnetic resonance spin–spin coupling constant polarizabilities of H2O2, H2S2, H2Se2, and H2Te2 |
| title_sort |
influence of relativistic effects on nuclear magnetic resonance spin–spin coupling constant polarizabilities of h2o2, h2s2, h2se2, and h2te2 |
| publishDate |
2018 |
| url |
https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01928651_v39_n31_p2589_Pagola http://hdl.handle.net/20.500.12110/paper_01928651_v39_n31_p2589_Pagola |
| _version_ |
1768542549681635328 |