Role of Spin-Dependent Terms in the Relationship among Nuclear Spin-Rotation and NMR Magnetic Shielding Tensors

The broadly accepted procedure to obtain the experimental absolute scale of NMR magnetic shieldings, σ, is well-known for nonheavy atom-containing molecules. It was uncovered more than 40 years ago by the works of Ramsey and Flygare. They found a quite accurate relationship among σ and the nuclear s...

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Autores principales: Aucar, I.A., Gomez, S.S., Giribet, C.G., Aucar, G.A.
Formato: JOUR
Materias:
Atoms
Electrospinning
Magnetic moments
Magnetic shielding
Shielding
Spin dynamics
Electron spins
Free atoms
New terms
Nuclear spins
Parallel component
Two-component
Nuclear magnetic resonance
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_19487185_v7_n24_p5188_Aucar
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
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spelling todo:paper_19487185_v7_n24_p5188_Aucar2023-10-03T16:37:12Z Role of Spin-Dependent Terms in the Relationship among Nuclear Spin-Rotation and NMR Magnetic Shielding Tensors Aucar, I.A. Gomez, S.S. Giribet, C.G. Aucar, G.A. Atoms Electrospinning Magnetic moments Magnetic shielding Shielding Spin dynamics Electron spins Free atoms New terms Nuclear spins Parallel component Two-component Nuclear magnetic resonance The broadly accepted procedure to obtain the experimental absolute scale of NMR magnetic shieldings, σ, is well-known for nonheavy atom-containing molecules. It was uncovered more than 40 years ago by the works of Ramsey and Flygare. They found a quite accurate relationship among σ and the nuclear spin-rotation constants. Its relativistic extension was very recently proposed, although it has an intrinsic weakness because a new SO-S two-component term needs to be considered. We show how to overcome this problem. We found that (νY S - νY atom,S) generalizes the SO-S term, where νY S = ⟨⟨[((r - rY) × α)/(|r - rY|3)]; S(4)⟩⟩, r - rY is the electron position with respect to the position of nucleus Y, and S(4) is the four-component total electron spin. When including this new term, one finds that the best of our relativistic Flygare-like models fits quite well with the results of the most accurate method available at the moment. We also show that the difference among the parallel component of σ(Xe) in XeF2 and σ(Xe) of the free atom is almost completely described by that new term. © 2016 American Chemical Society. Fil:Giribet, C.G. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Aucar, G.A. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_19487185_v7_n24_p5188_Aucar
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic Atoms
Electrospinning
Magnetic moments
Magnetic shielding
Shielding
Spin dynamics
Electron spins
Free atoms
New terms
Nuclear spins
Parallel component
Two-component
Nuclear magnetic resonance
spellingShingle Atoms
Electrospinning
Magnetic moments
Magnetic shielding
Shielding
Spin dynamics
Electron spins
Free atoms
New terms
Nuclear spins
Parallel component
Two-component
Nuclear magnetic resonance
Aucar, I.A.
Gomez, S.S.
Giribet, C.G.
Aucar, G.A.
Role of Spin-Dependent Terms in the Relationship among Nuclear Spin-Rotation and NMR Magnetic Shielding Tensors
topic_facet Atoms
Electrospinning
Magnetic moments
Magnetic shielding
Shielding
Spin dynamics
Electron spins
Free atoms
New terms
Nuclear spins
Parallel component
Two-component
Nuclear magnetic resonance
description The broadly accepted procedure to obtain the experimental absolute scale of NMR magnetic shieldings, σ, is well-known for nonheavy atom-containing molecules. It was uncovered more than 40 years ago by the works of Ramsey and Flygare. They found a quite accurate relationship among σ and the nuclear spin-rotation constants. Its relativistic extension was very recently proposed, although it has an intrinsic weakness because a new SO-S two-component term needs to be considered. We show how to overcome this problem. We found that (νY S - νY atom,S) generalizes the SO-S term, where νY S = ⟨⟨[((r - rY) × α)/(|r - rY|3)]; S(4)⟩⟩, r - rY is the electron position with respect to the position of nucleus Y, and S(4) is the four-component total electron spin. When including this new term, one finds that the best of our relativistic Flygare-like models fits quite well with the results of the most accurate method available at the moment. We also show that the difference among the parallel component of σ(Xe) in XeF2 and σ(Xe) of the free atom is almost completely described by that new term. © 2016 American Chemical Society.
format JOUR
author Aucar, I.A.
Gomez, S.S.
Giribet, C.G.
Aucar, G.A.
author_facet Aucar, I.A.
Gomez, S.S.
Giribet, C.G.
Aucar, G.A.
author_sort Aucar, I.A.
title Role of Spin-Dependent Terms in the Relationship among Nuclear Spin-Rotation and NMR Magnetic Shielding Tensors
title_short Role of Spin-Dependent Terms in the Relationship among Nuclear Spin-Rotation and NMR Magnetic Shielding Tensors
title_full Role of Spin-Dependent Terms in the Relationship among Nuclear Spin-Rotation and NMR Magnetic Shielding Tensors
title_fullStr Role of Spin-Dependent Terms in the Relationship among Nuclear Spin-Rotation and NMR Magnetic Shielding Tensors
title_full_unstemmed Role of Spin-Dependent Terms in the Relationship among Nuclear Spin-Rotation and NMR Magnetic Shielding Tensors
title_sort role of spin-dependent terms in the relationship among nuclear spin-rotation and nmr magnetic shielding tensors
url http://hdl.handle.net/20.500.12110/paper_19487185_v7_n24_p5188_Aucar
work_keys_str_mv AT aucaria roleofspindependenttermsintherelationshipamongnuclearspinrotationandnmrmagneticshieldingtensors
AT gomezss roleofspindependenttermsintherelationshipamongnuclearspinrotationandnmrmagneticshieldingtensors
AT giribetcg roleofspindependenttermsintherelationshipamongnuclearspinrotationandnmrmagneticshieldingtensors
AT aucarga roleofspindependenttermsintherelationshipamongnuclearspinrotationandnmrmagneticshieldingtensors
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