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 discriminatio...

Autores: Alkorta, I.; Elguero, J.; Provasi, P.F.; Pagola, G.I.; Ferraro, M.B.
Año de publicación: 2011
Idioma: inglés
Tipo de recurso: artículo
Estado: versión publicada
Descripción: 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.
Fuente: J Chem Phys 2011;135(10)
Materia: 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
Nivel de accesibilidad: acceso abierto
Condiciones de uso: http://creativecommons.org/licenses/by/2.5/ar
Repositorio
Institución: Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturales
OAI Identificador: paperaa:paper_00219606_v135_n10_p_Alkorta

Acceder

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repository_id_str	1896
network_name_str	Biblioteca Digital (UBA-FCEN)
spelling	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 discriminationAlkorta, I.Elguero, J.Provasi, P.F.Pagola, G.I.Ferraro, M.B.Chiral discriminationHartree-fockHomogeneous electric fieldIsotropic mediumLithium cationsNuclear magnetic shieldingsNuclear shieldingChiralityDensity functional theoryEnantiomersLithiumMagnetic field effectsMagnetic shieldingMagnetismNuclear magnetic resonance spectroscopyPositive ionsElectric field effectscationlithiumorganometallic compoundarticlechemistryconformationelectrochemical analysisnuclear magnetic resonance spectroscopyquantum theoryCationsElectrochemical TechniquesLithiumMagnetic Resonance SpectroscopyMolecular ConformationOrganometallic CompoundsQuantum TheoryThe 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.2011info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfhttp://hdl.handle.net/20.500.12110/paper_00219606_v135_n10_p_AlkortaJ Chem Phys 2011;135(10)reponame:Biblioteca Digital (UBA-FCEN)instname:Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturalesinstacron:UBA-FCENenginfo:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by/2.5/ar2025-11-06T09:39:43Zpaperaa:paper_00219606_v135_n10_p_AlkortaInstitucionalhttps://digital.bl.fcen.uba.ar/Universidad públicaNo correspondehttps://digital.bl.fcen.uba.ar/cgi-bin/oaiserver.cgiana@bl.fcen.uba.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:18962025-11-06 09:39:44.739Biblioteca Digital (UBA-FCEN) - Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturalesfalse
dc.title.none.fl_str_mv	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	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
spellingShingle	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 Alkorta, I. 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
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
dc.creator.none.fl_str_mv	Alkorta, I. Elguero, J. Provasi, P.F. Pagola, G.I. Ferraro, M.B.
author	Alkorta, I.
author_facet	Alkorta, I. Elguero, J. Provasi, P.F. Pagola, G.I. Ferraro, M.B.
author_role	author
author2	Elguero, J. Provasi, P.F. Pagola, G.I. Ferraro, M.B.
author2_role	author author author author
dc.subject.none.fl_str_mv	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
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
dc.description.none.fl_txt_mv	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.
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.
publishDate	2011
dc.date.none.fl_str_mv	2011
dc.type.none.fl_str_mv	info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion http://purl.org/coar/resource_type/c_6501 info:ar-repo/semantics/articulo
format	article
status_str	publishedVersion
dc.identifier.none.fl_str_mv	http://hdl.handle.net/20.500.12110/paper_00219606_v135_n10_p_Alkorta
url	http://hdl.handle.net/20.500.12110/paper_00219606_v135_n10_p_Alkorta
dc.language.none.fl_str_mv	eng
language	eng
dc.rights.none.fl_str_mv	info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar
eu_rights_str_mv	openAccess
rights_invalid_str_mv	http://creativecommons.org/licenses/by/2.5/ar
dc.format.none.fl_str_mv	application/pdf
dc.source.none.fl_str_mv	J Chem Phys 2011;135(10) reponame:Biblioteca Digital (UBA-FCEN) instname:Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturales instacron:UBA-FCEN
reponame_str	Biblioteca Digital (UBA-FCEN)
collection	Biblioteca Digital (UBA-FCEN)
instname_str	Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturales
instacron_str	UBA-FCEN
institution	UBA-FCEN
repository.name.fl_str_mv	Biblioteca Digital (UBA-FCEN) - Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturales
repository.mail.fl_str_mv	ana@bl.fcen.uba.ar
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score	13.142177

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 discriminatio...

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