Artículo

Estamos trabajando para incorporar este artículo al repositorio
Consulte el artículo en la página del editor
Consulte la política de Acceso Abierto del editor

Abstract:

Proton magnetic shielding constants are divided into different contributions using the IPPP technique (inner projections of the polarization propagator). Total magnetic shielding constants are calculated within the CHF-INDO-GIAO approach (coupled-Hartree-Fock-INDO-gauge-invariant atomic orbitals). In order to compare the electric field and magnetic anisotropy effects of neighbouring groups, two model compounds were chosen, namely, ethyl cyanoformate, I, and ethylformate, II, which show to frozen and unequally populated rotamers each at room temperature. Their proton spectra were measured and the difference in shielding of methylene protons in each pair of rotamers was theoretically analysed with the abovementioned technique. The experimental difference in chemical shifts is quantitatively reproduced with the present analysis. © 1987.

Registro:

Documento: Artículo
Título:A theoretical and experimental study of the electric field and magnetic anisotropy effects on proton chemical shifts
Autor:Ferraro, M.B.; De Kowalewski, D.G.; Contreras, R.H.; Ortiz, F.S.
Filiación:Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pabellon I, 1428 Buenos Aires, Argentina
Departamento de Química y Física, Universidad Nacional de Río Cuarto, 5800 Rio Cuarto, Cordoba, Argentina
Año:1987
Volumen:118
Número:3
Página de inicio:325
Página de fin:332
DOI: http://dx.doi.org/10.1016/0301-0104(87)85067-X
Título revista:Chemical Physics
Título revista abreviado:Chem. Phys.
ISSN:03010104
CODEN:CMPHC
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_03010104_v118_n3_p325_Ferraro

Referencias:

  • Lazzeretti, Zanasi, Theoretical determination of the magnetic properties of HCl, H2S, PH3, and SiH4 molecules (1980) The Journal of Chemical Physics, 72, p. 6768
  • Jameson, (1985) Specialist periodical reports in nuclear magnetic resonance, 14, p. 9. , Chem. Soc, London
  • Contreras, Ferraro, de Kowalewski, Díaz, Proton deshielding by spatial proximity: An experimental and theoretical study forortho-substituted anisoles (1985) Magnetic Resonance in Chemistry, 23, p. 296
  • Contreras, Natiello, Scuseria, (1985) Magn. Reson Rev., 9
  • Ferraro, Natiello, Contreras, The use of inner projections of the polarization propagator to study different contributions to the magnetic shielding tensor. I. Proton deshielding by steric compression (1986) International Journal of Quantum Chemistry, 30, p. 77
  • Kutzelnigg, Theory of Magnetic Susceptibilities and NMR Chemical Shifts in Terms of Localized Quantities (1980) Israel Journal of Chemistry, 19, p. 193
  • Schindler, Kutzelnigg, (1982) J. Chem. Phys., 76, p. 191
  • Schindler, Kutzelnigg, Theory of magnetic susceptibilities and N.M.R. chemical shifts in terms of localized quantities (1983) Molecular Physics, 48, p. 781. , and references therein
  • Hansen, Bouman, (1985) J. Chem. Phys., 82, p. 5035
  • Hansen, Bouman, Erratum: Localized orbital/local origin method for calculation and analysis of NMR shieldings. Applications to 13C shielding tensors [J. Chem. Phys. 82, 5035 (1985)] (1986) The Journal of Chemical Physics, 84, p. 2433
  • Engelman, Contreras, Transmission mechanisms of spin-spin coupling constants within theCHF approximation: Their study using inner projections of the polarization propagator (1983) International Journal of Quantum Chemistry, 23, p. 1033
  • Natiello, Scuseria, Contreras, (1984) Chem. Phys. Letters, 108, p. 589
  • Engelmann, Natiello, Scuseria, Contreras, (1986) Computer Phys. Commun., 39, p. 409
  • Harris, (1983) Nuclear magnetic resonance spectroscopy: a physicochemical view, , Pitman, London
  • Ebraheen, Webb, Semi-empirical calculations of the chemical shifts of nuclei other than protons (1977) Progress in Nuclear Magnetic Resonance Spectroscopy, 11, p. 149
  • Haigh, Mallion, Ring current theories in nuclear magnetic resonance (1980) Progress in Nuclear Magnetic Resonance Spectroscopy, 13, p. 303
  • Buckingham, CHEMICAL SHIFTS IN THE NUCLEAR MAGNETIC RESONANCE SPECTRA OF MOLECULES CONTAINING POLAR GROUPS (1960) Canadian Journal of Chemistry, 38, p. 300
  • McConnell, (1957) J. Chem. Phys., 27, p. 226
  • Diner, Malrieu, Jordan, Gilbert, (1969) Theoret. Chim. Acta, 15, p. 100
  • Kowalewski, (1969) J. Mol. Spectry., 30, p. 531
  • Contreras, Facelli, de Kowalewski, A proton NMR analysis of the OCH3 group conformation in 2-methoxypyridines (1982) Organic Magnetic Resonance, 20, p. 40
  • (1974) ITERCAL, program from the NICOLET Users Library
  • Ditchfield, Self-consistent perturbation theory of diamagnetism (1974) Molecular Physics, 27, p. 789
  • Stevens, Pitzer, Lipscomb, (1963) J. Chem. Phys., 38, p. 550
  • Lipscomb, The Chemical Shift and Other Second-Order Magnetic and Electric Properties of Small Molecules (1966) Advan. Magn. Reson., 2, p. 137. , and references therein
  • London, Théorie quantique des courants interatomiques dans les combinaisons aromatiques (1937) Journal de Physique et le Radium, 8, p. 397
  • Hameka, (1962) Rev. Mod. Phys., 34, p. 87
  • Hameka, On the nuclear magnetic shielding in the hydrogen molecule (1958) Molecular Physics, 1, p. 203
  • Hameka, (1959) Z. Naturforsch, 14 a, p. 599
  • Zeroka, Hameka, (1966) J. Chem. Phys., 45, p. 300
  • Zeroka, Hameka, (1973) J. Chem. Phys., 59, p. 2171
  • Nakatsuji, What is the best expression of the second-order sum-over-state perturbation energy based on the Hartree-Fock wavefunction? (1978) The Journal of Chemical Physics, 61, p. 3728
  • Pople, Beveridge, (1970) Approximate molecular orbital theory, , McGraw-Hill, New York
  • Stone, (1981) Chem. Phys. Letters, 83, p. 233
  • Dobosh, (1974) QCPE, 10, p. 141
  • Gunther, Jikeli, Proton nuclear magnetic resonance spectra of cyclic monoenes: hydrocarbons, ketones, heterocycles, and benzo derivatives (1977) Chemical Reviews, 77, p. 599
  • Purcell, Zapata, (1976) QCPE, 11, p. 312

Citas:

---------- APA ----------
Ferraro, M.B., De Kowalewski, D.G., Contreras, R.H. & Ortiz, F.S. (1987) . A theoretical and experimental study of the electric field and magnetic anisotropy effects on proton chemical shifts. Chemical Physics, 118(3), 325-332.
http://dx.doi.org/10.1016/0301-0104(87)85067-X
---------- CHICAGO ----------
Ferraro, M.B., De Kowalewski, D.G., Contreras, R.H., Ortiz, F.S. "A theoretical and experimental study of the electric field and magnetic anisotropy effects on proton chemical shifts" . Chemical Physics 118, no. 3 (1987) : 325-332.
http://dx.doi.org/10.1016/0301-0104(87)85067-X
---------- MLA ----------
Ferraro, M.B., De Kowalewski, D.G., Contreras, R.H., Ortiz, F.S. "A theoretical and experimental study of the electric field and magnetic anisotropy effects on proton chemical shifts" . Chemical Physics, vol. 118, no. 3, 1987, pp. 325-332.
http://dx.doi.org/10.1016/0301-0104(87)85067-X
---------- VANCOUVER ----------
Ferraro, M.B., De Kowalewski, D.G., Contreras, R.H., Ortiz, F.S. A theoretical and experimental study of the electric field and magnetic anisotropy effects on proton chemical shifts. Chem. Phys. 1987;118(3):325-332.
http://dx.doi.org/10.1016/0301-0104(87)85067-X