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Abstract:

The contribution to the magnetic shielding constant of the magnetic anisotropy effect of a substituent group was evaluated using the inner projections of the polarization propagator (IPPP) technique and plotted in a chosen region to show the dependence of that effect on the relative position between the functional group and the nucleus whose magnetic shielding constant is under study. Calculations were carried out within the coupled Hartree-Fock INDO gauge invariant atomic orbitals (CHF-INDO-GIAO) approach. © 1990.

Registro:

Documento: Artículo
Título:Molecular orbital theory: diagramatic representation of the contribution of the magnetic anisotropy effect on the magnetic shielding constant
Autor:Ferraro, M.B.; Contreras, R.H.
Filiación:Departamento de Fisica, Facultad the Ciencias Exactas y Naturales, Universidad de Buenos Aires, Argentina
Año:1990
Volumen:210
Número:C
Página de inicio:187
Página de fin:192
DOI: http://dx.doi.org/10.1016/0166-1280(90)80040-U
Título revista:Journal of Molecular Structure: THEOCHEM
Título revista abreviado:J. Mol. Struct. THEOCHEM
ISSN:01661280
CODEN:THEOD
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01661280_v210_nC_p187_Ferraro

Referencias:

  • 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
  • Harris, (1983) Nuclear Magnetic Resonance Spectroscopy: A Physicochemical View, , Pitman, London
  • Ferraro, de Kowalewski, Contreras, Ortiz, (1987) Chem. Phys., 118, p. 325
  • Ferraro, Carrilho, Facelli, Contreras, (1981) J. Mol. Struct., 86, p. 63
  • London, Théorie quantique des courants interatomiques dans les combinaisons aromatiques (1937) Journal de Physique et le Radium, 8, p. 397
  • Engelmann, 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
  • Ohrn, Linderberg, (1971) Propagators in Quantum Chemistry, , Academic Press, New York

Citas:

---------- APA ----------
Ferraro, M.B. & Contreras, R.H. (1990) . Molecular orbital theory: diagramatic representation of the contribution of the magnetic anisotropy effect on the magnetic shielding constant. Journal of Molecular Structure: THEOCHEM, 210(C), 187-192.
http://dx.doi.org/10.1016/0166-1280(90)80040-U
---------- CHICAGO ----------
Ferraro, M.B., Contreras, R.H. "Molecular orbital theory: diagramatic representation of the contribution of the magnetic anisotropy effect on the magnetic shielding constant" . Journal of Molecular Structure: THEOCHEM 210, no. C (1990) : 187-192.
http://dx.doi.org/10.1016/0166-1280(90)80040-U
---------- MLA ----------
Ferraro, M.B., Contreras, R.H. "Molecular orbital theory: diagramatic representation of the contribution of the magnetic anisotropy effect on the magnetic shielding constant" . Journal of Molecular Structure: THEOCHEM, vol. 210, no. C, 1990, pp. 187-192.
http://dx.doi.org/10.1016/0166-1280(90)80040-U
---------- VANCOUVER ----------
Ferraro, M.B., Contreras, R.H. Molecular orbital theory: diagramatic representation of the contribution of the magnetic anisotropy effect on the magnetic shielding constant. J. Mol. Struct. THEOCHEM. 1990;210(C):187-192.
http://dx.doi.org/10.1016/0166-1280(90)80040-U