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...

Descripción completa

Guardado en:

Detalles Bibliográficos
Autores principales:	Pagola, G.I., Larsen, M.A.B., Ferraro, M., Sauer, S.P.A.
Formato:	JOUR
Materias:	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 Polarization Relativity Selenium compounds Spin dynamics Stereochemistry Sulfur compounds Tellurium compounds Tensors Exchange-correlation functionals Nonrelativistic calculations Nuclear Magnetic Resonance (NMR) Nuclear spins Relativistic calculations Spin-spin coupling constants Electron spin resonance spectroscopy
Acceso en línea:	http://hdl.handle.net/20.500.12110/paper_01928651_v39_n31_p2589_Pagola
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

id	todo:paper_01928651_v39_n31_p2589_Pagola
record_format	dspace
spelling	todo:paper_01928651_v39_n31_p2589_Pagola2023-10-03T15:09:11Z The influence of relativistic effects on nuclear magnetic resonance spin–spin coupling constant polarizabilities of H2O2, H2S2, H2Se2, and H2Te2 Pagola, G.I. Larsen, M.A.B. Ferraro, M. Sauer, S.P.A. 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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar 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 Pagola, G.I. Larsen, M.A.B. Ferraro, M. Sauer, S.P.A. 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.
format	JOUR
author	Pagola, G.I. Larsen, M.A.B. Ferraro, M. Sauer, S.P.A.
author_facet	Pagola, G.I. Larsen, M.A.B. Ferraro, M. Sauer, S.P.A.
author_sort	Pagola, G.I.
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
url	http://hdl.handle.net/20.500.12110/paper_01928651_v39_n31_p2589_Pagola
work_keys_str_mv	AT pagolagi theinfluenceofrelativisticeffectsonnuclearmagneticresonancespinspincouplingconstantpolarizabilitiesofh2o2h2s2h2se2andh2te2 AT larsenmab theinfluenceofrelativisticeffectsonnuclearmagneticresonancespinspincouplingconstantpolarizabilitiesofh2o2h2s2h2se2andh2te2 AT ferrarom theinfluenceofrelativisticeffectsonnuclearmagneticresonancespinspincouplingconstantpolarizabilitiesofh2o2h2s2h2se2andh2te2 AT sauerspa theinfluenceofrelativisticeffectsonnuclearmagneticresonancespinspincouplingconstantpolarizabilitiesofh2o2h2s2h2se2andh2te2 AT pagolagi influenceofrelativisticeffectsonnuclearmagneticresonancespinspincouplingconstantpolarizabilitiesofh2o2h2s2h2se2andh2te2 AT larsenmab influenceofrelativisticeffectsonnuclearmagneticresonancespinspincouplingconstantpolarizabilitiesofh2o2h2s2h2se2andh2te2 AT ferrarom influenceofrelativisticeffectsonnuclearmagneticresonancespinspincouplingconstantpolarizabilitiesofh2o2h2s2h2se2andh2te2 AT sauerspa influenceofrelativisticeffectsonnuclearmagneticresonancespinspincouplingconstantpolarizabilitiesofh2o2h2s2h2se2andh2te2
_version_	1782029069003522048

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

Ejemplares similares