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...
Guardado en:
| Autores principales: | , , , , |
|---|---|
| Formato: | Artículo publishedVersion |
| Lenguaje: | Inglés |
| Publicado: |
2011
|
| Materias: | |
| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_00219606_v135_n10_p_Alkorta |
| Aporte de: |
| id |
paperaa:paper_00219606_v135_n10_p_Alkorta |
|---|---|
| record_format |
dspace |
| spelling |
paperaa:paper_00219606_v135_n10_p_Alkorta2023-06-12T16:43:24Z 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 J Chem Phys 2011;135(10) Alkorta, I. Elguero, J. Provasi, P.F. Pagola, G.I. Ferraro, M.B. 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 info:eu-repo/semantics/article info:ar-repo/semantics/artículo info:eu-repo/semantics/publishedVersion application/pdf eng info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar 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) |
| language |
Inglés |
| orig_language_str_mv |
eng |
| 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 Alkorta, I. Elguero, J. Provasi, P.F. Pagola, G.I. Ferraro, M.B. 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. |
| format |
Artículo Artículo publishedVersion |
| author |
Alkorta, I. Elguero, J. Provasi, P.F. Pagola, G.I. Ferraro, M.B. |
| author_facet |
Alkorta, I. Elguero, J. Provasi, P.F. Pagola, G.I. Ferraro, M.B. |
| author_sort |
Alkorta, I. |
| 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 |
http://hdl.handle.net/20.500.12110/paper_00219606_v135_n10_p_Alkorta |
| work_keys_str_mv |
AT alkortai electricfieldeffectsonnuclearmagneticshieldingofthe11and21homoandheterochiralcomplexesofxooxxxhch3withlithiumcationandtheirchiraldiscrimination AT elgueroj electricfieldeffectsonnuclearmagneticshieldingofthe11and21homoandheterochiralcomplexesofxooxxxhch3withlithiumcationandtheirchiraldiscrimination AT provasipf electricfieldeffectsonnuclearmagneticshieldingofthe11and21homoandheterochiralcomplexesofxooxxxhch3withlithiumcationandtheirchiraldiscrimination AT pagolagi electricfieldeffectsonnuclearmagneticshieldingofthe11and21homoandheterochiralcomplexesofxooxxxhch3withlithiumcationandtheirchiraldiscrimination AT ferraromb electricfieldeffectsonnuclearmagneticshieldingofthe11and21homoandheterochiralcomplexesofxooxxxhch3withlithiumcationandtheirchiraldiscrimination |
| _version_ |
1769810162958204928 |