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Abstract:

The IPPP method (inner projections of the polarization propagator) is extended to include the orbital and dipolar interactions of spin-spin coupling constants. As an example, calculations of the through-space components of FF couplings are carried out at the INDO level of approximation in fluorinated derivatives of cis-fluoropropene. The orbital and dipolar through-space couplings are much smaller than the Fermi contact term. However, the first one, though small, is not negligible. © 1984.

Registro:

Documento: Artículo
Título:A polarization propagator analysis of the through-space transmission of non-contact terms of FF coupling constants
Autor:Natiello, M.A.; Scuseria, G.E.; Contreras, R.H.
Filiación:Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pabellon 1, 1428 Buenos Aires, Argentina
Año:1984
Volumen:108
Número:6
Página de inicio:589
Página de fin:592
DOI: http://dx.doi.org/10.1016/0009-2614(84)85060-5
Título revista:Chemical Physics Letters
Título revista abreviado:Chem. Phys. Lett.
ISSN:00092614
CODEN:CHPLB
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00092614_v108_n6_p589_Natiello

Referencias:

  • 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
  • Scuseria, Facelli, Contreras, Engelman, (1983) Chem. Phys. Letters, 96, p. 560
  • R.H. Contreras and G.E. Scuseria, Org. Magn. Reson., to be published; Natiello, Contreras, (1984) Chem. Phys. Letters, 104, p. 568
  • Buckingham, Cordle, (1974) J. Chem. Soc. Faraday II, 70, p. 994
  • Kowalewski, (1977) Progr. NMR Spectry., 11, p. 1
  • Linderberg, Őhrn, (1973) Propagators in quantum chemistry, , Academic Press, New York
  • Löwdin, (1955) Phys. Rev., 97, p. 1474
  • Jorgensen, Simon, (1981) Second quantization-based methods in quantum chemistry, , Academic Press, New York
  • Pople, Beveridge, (1970) Approximate molecular orbital theory, , McGraw-Hill, New York
  • Dobosh, Quantum Chemistry Program Exchange, , 10, 1974
  • Pople, Gordon, (1967) J. Am. Chem. Soc., 89, p. 4253
  • Chambers, Sutcliffe, Tiddy, (1970) Trans. Faraday Soc., 66, p. 1025
  • Schaefer, Marat, Lemire, Janzen, Signs of proximate31P,19F and19F,19F spin-spin coupling constants in 2-trifluoromethylphenyldifluorophosphine (1982) Organic Magnetic Resonance, 18, p. 90
  • Hilton, Sutcliffe, (1975) Progr. NMR Spectry., 10, p. 27
  • Matthews, 19F NMR of five polyfluoronaphthalenes. Inter-ring FF coupling constants (1982) Organic Magnetic Resonance, 18, p. 226
  • Pople, Nuclear spin coupling by electron orbital polarization (1958) Molecular Physics, 1, p. 216
  • Buckingham, Love, (1970) J. Magn. Reson., 2, p. 338

Citas:

---------- APA ----------
Natiello, M.A., Scuseria, G.E. & Contreras, R.H. (1984) . A polarization propagator analysis of the through-space transmission of non-contact terms of FF coupling constants. Chemical Physics Letters, 108(6), 589-592.
http://dx.doi.org/10.1016/0009-2614(84)85060-5
---------- CHICAGO ----------
Natiello, M.A., Scuseria, G.E., Contreras, R.H. "A polarization propagator analysis of the through-space transmission of non-contact terms of FF coupling constants" . Chemical Physics Letters 108, no. 6 (1984) : 589-592.
http://dx.doi.org/10.1016/0009-2614(84)85060-5
---------- MLA ----------
Natiello, M.A., Scuseria, G.E., Contreras, R.H. "A polarization propagator analysis of the through-space transmission of non-contact terms of FF coupling constants" . Chemical Physics Letters, vol. 108, no. 6, 1984, pp. 589-592.
http://dx.doi.org/10.1016/0009-2614(84)85060-5
---------- VANCOUVER ----------
Natiello, M.A., Scuseria, G.E., Contreras, R.H. A polarization propagator analysis of the through-space transmission of non-contact terms of FF coupling constants. Chem. Phys. Lett. 1984;108(6):589-592.
http://dx.doi.org/10.1016/0009-2614(84)85060-5