Electric field effects on nuclear magnetic shielding of the 1:1 and 2:1 (homo and heterochiral) complexes of XOOX′ (X, X′ H, CH3) with lithium cation and their chiral discrimination

The set of 1:1 and 2:1 complexes of XOOX′ (X, X′ H, CH 3) with lithium cation has been studied to determine if they are suitable candidates for chiral discrimination in an isotropic medium via nuclear magnetic resonance spectroscopy. Conventional nuclear magnetic resonance is unable to distinguish b...

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Autores principales:	Pagola, Gabriel Ignacio, Ferraro, Marta Beatriz
Publicado:	2011
Materias:	Chiral discrimination Hartree-fock Homogeneous electric field Isotropic medium Lithium cations Nuclear magnetic shieldings Nuclear shielding Chirality Density functional theory Enantiomers Lithium Magnetic field effects Magnetic shielding Magnetism Nuclear magnetic resonance spectroscopy Positive ions Electric field effects cation lithium organometallic compound article chemistry conformation electrochemical analysis nuclear magnetic resonance spectroscopy quantum theory Cations Electrochemical Techniques Magnetic Resonance Spectroscopy Molecular Conformation Organometallic Compounds Quantum Theory
Acceso en línea:	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v135_n10_p_Alkorta http://hdl.handle.net/20.500.12110/paper_00219606_v135_n10_p_Alkorta
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

id	paper:paper_00219606_v135_n10_p_Alkorta
record_format	dspace
spelling	paper:paper_00219606_v135_n10_p_Alkorta2023-06-08T14:44:19Z Electric field effects on nuclear magnetic shielding of the 1:1 and 2:1 (homo and heterochiral) complexes of XOOX′ (X, X′ H, CH3) with lithium cation and their chiral discrimination Pagola, Gabriel Ignacio Ferraro, Marta Beatriz Chiral discrimination Hartree-fock Homogeneous electric field Isotropic medium Lithium cations Nuclear magnetic shieldings Nuclear shielding Chirality Density functional theory Enantiomers Lithium Magnetic field effects Magnetic shielding Magnetism Nuclear magnetic resonance spectroscopy Positive ions Electric field effects cation lithium organometallic compound article chemistry conformation electrochemical analysis nuclear magnetic resonance spectroscopy quantum theory Cations Electrochemical Techniques Lithium Magnetic Resonance Spectroscopy Molecular Conformation Organometallic Compounds Quantum Theory The set of 1:1 and 2:1 complexes of XOOX′ (X, X′ H, CH 3) with lithium cation has been studied to determine if they are suitable candidates for chiral discrimination in an isotropic medium via nuclear magnetic resonance spectroscopy. Conventional nuclear magnetic resonance is unable to distinguish between enantiomers in the absence of a chiral solvent. The criterion for experimental detection is valuated by the isotropic part of nuclear shielding polarisability tensors, related to a pseudoscalar of opposite sign for two enantiomers. The study includes calculations at coupled Hartree-Fock and density functional theory schemes for 17O nucleus in each compound. Additional calculations for 1H are also included for some compounds. A huge static homogeneous electric field, perpendicular to the magnetic field of the spectromer, as big as ≈1.7 108 V m -1 should be applied to observe a shift of ≈1 ppm for 17O magnetic shielding in the proposed set of complexes. © 2011 American Institute of Physics. Fil:Pagola, G.I. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Ferraro, M.B. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 2011 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v135_n10_p_Alkorta http://hdl.handle.net/20.500.12110/paper_00219606_v135_n10_p_Alkorta
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 Hartree-fock Homogeneous electric field Isotropic medium Lithium cations Nuclear magnetic shieldings Nuclear shielding Chirality Density functional theory Enantiomers Lithium Magnetic field effects Magnetic shielding Magnetism Nuclear magnetic resonance spectroscopy Positive ions Electric field effects cation lithium organometallic compound article chemistry conformation electrochemical analysis nuclear magnetic resonance spectroscopy quantum theory Cations Electrochemical Techniques Lithium Magnetic Resonance Spectroscopy Molecular Conformation Organometallic Compounds Quantum Theory
spellingShingle	Chiral discrimination Hartree-fock Homogeneous electric field Isotropic medium Lithium cations Nuclear magnetic shieldings Nuclear shielding Chirality Density functional theory Enantiomers Lithium Magnetic field effects Magnetic shielding Magnetism Nuclear magnetic resonance spectroscopy Positive ions Electric field effects cation lithium organometallic compound article chemistry conformation electrochemical analysis nuclear magnetic resonance spectroscopy quantum theory Cations Electrochemical Techniques Lithium Magnetic Resonance Spectroscopy Molecular Conformation Organometallic Compounds Quantum Theory Pagola, Gabriel Ignacio Ferraro, Marta Beatriz Electric field effects on nuclear magnetic shielding of the 1:1 and 2:1 (homo and heterochiral) complexes of XOOX′ (X, X′ H, CH3) with lithium cation and their chiral discrimination
topic_facet	Chiral discrimination Hartree-fock Homogeneous electric field Isotropic medium Lithium cations Nuclear magnetic shieldings Nuclear shielding Chirality Density functional theory Enantiomers Lithium Magnetic field effects Magnetic shielding Magnetism Nuclear magnetic resonance spectroscopy Positive ions Electric field effects cation lithium organometallic compound article chemistry conformation electrochemical analysis nuclear magnetic resonance spectroscopy quantum theory Cations Electrochemical Techniques Lithium Magnetic Resonance Spectroscopy Molecular Conformation Organometallic Compounds Quantum Theory
description	The set of 1:1 and 2:1 complexes of XOOX′ (X, X′ H, CH 3) with lithium cation has been studied to determine if they are suitable candidates for chiral discrimination in an isotropic medium via nuclear magnetic resonance spectroscopy. Conventional nuclear magnetic resonance is unable to distinguish between enantiomers in the absence of a chiral solvent. The criterion for experimental detection is valuated by the isotropic part of nuclear shielding polarisability tensors, related to a pseudoscalar of opposite sign for two enantiomers. The study includes calculations at coupled Hartree-Fock and density functional theory schemes for 17O nucleus in each compound. Additional calculations for 1H are also included for some compounds. A huge static homogeneous electric field, perpendicular to the magnetic field of the spectromer, as big as ≈1.7 108 V m -1 should be applied to observe a shift of ≈1 ppm for 17O magnetic shielding in the proposed set of complexes. © 2011 American Institute of Physics.
author	Pagola, Gabriel Ignacio Ferraro, Marta Beatriz
author_facet	Pagola, Gabriel Ignacio Ferraro, Marta Beatriz
author_sort	Pagola, Gabriel Ignacio
title	Electric field effects on nuclear magnetic shielding of the 1:1 and 2:1 (homo and heterochiral) complexes of XOOX′ (X, X′ H, CH3) with lithium cation and their chiral discrimination
title_short	Electric field effects on nuclear magnetic shielding of the 1:1 and 2:1 (homo and heterochiral) complexes of XOOX′ (X, X′ H, CH3) with lithium cation and their chiral discrimination
title_full	Electric field effects on nuclear magnetic shielding of the 1:1 and 2:1 (homo and heterochiral) complexes of XOOX′ (X, X′ H, CH3) with lithium cation and their chiral discrimination
title_fullStr	Electric field effects on nuclear magnetic shielding of the 1:1 and 2:1 (homo and heterochiral) complexes of XOOX′ (X, X′ H, CH3) with lithium cation and their chiral discrimination
title_full_unstemmed	Electric field effects on nuclear magnetic shielding of the 1:1 and 2:1 (homo and heterochiral) complexes of XOOX′ (X, X′ H, CH3) with lithium cation and their chiral discrimination
title_sort	electric field effects on nuclear magnetic shielding of the 1:1 and 2:1 (homo and heterochiral) complexes of xoox′ (x, x′ h, ch3) with lithium cation and their chiral discrimination
publishDate	2011
url	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v135_n10_p_Alkorta http://hdl.handle.net/20.500.12110/paper_00219606_v135_n10_p_Alkorta
work_keys_str_mv	AT pagolagabrielignacio electricfieldeffectsonnuclearmagneticshieldingofthe11and21homoandheterochiralcomplexesofxooxxxhch3withlithiumcationandtheirchiraldiscrimination AT ferraromartabeatriz electricfieldeffectsonnuclearmagneticshieldingofthe11and21homoandheterochiralcomplexesofxooxxxhch3withlithiumcationandtheirchiraldiscrimination
_version_	1768544069512855552

Electric field effects on nuclear magnetic shielding of the 1:1 and 2:1 (homo and heterochiral) complexes of XOOX′ (X, X′ H, CH3) with lithium cation and their chiral discrimination

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