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Abstract:

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.

Registro:

Documento: Artículo
Título: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
Autor:Alkorta, I.; Elguero, J.; Provasi, P.F.; Pagola, G.I.; Ferraro, M.B.
Filiación:Instituto de Qumica Médica (CSIC), Juan de la Cierva, E-28006 Madrid, Spain
Department of Physics, Northeastern University, Avenida Libertad 5500, W 3404 AAS Corrientes, Argentina
Departamento de Física, FCEyN, UBA and IFIBA, Ciudad Universitaria, 1428 Buenos Aires, Argentina
Palabras clave: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
Año:2011
Volumen:135
Número:10
DOI: http://dx.doi.org/10.1063/1.3632086
Título revista:Journal of Chemical Physics
Título revista abreviado:J Chem Phys
ISSN:00219606
CODEN:JCPSA
CAS:lithium, 7439-93-2; Cations; Lithium, 7439-93-2; Organometallic Compounds
PDF:https://bibliotecadigital.exactas.uba.ar/download/paper/paper_00219606_v135_n10_p_Alkorta.pdf
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v135_n10_p_Alkorta

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Citas:

---------- APA ----------
Alkorta, I., Elguero, J., Provasi, P.F., Pagola, G.I. & Ferraro, M.B. (2011) . 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. Journal of Chemical Physics, 135(10).
http://dx.doi.org/10.1063/1.3632086
---------- CHICAGO ----------
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" . Journal of Chemical Physics 135, no. 10 (2011).
http://dx.doi.org/10.1063/1.3632086
---------- MLA ----------
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" . Journal of Chemical Physics, vol. 135, no. 10, 2011.
http://dx.doi.org/10.1063/1.3632086
---------- VANCOUVER ----------
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. J Chem Phys. 2011;135(10).
http://dx.doi.org/10.1063/1.3632086