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Abstract:

Inner projections of the polarization propagator were used to study the indirect through-space transmission of the Fermi contact term of CF couplings via a CX (X = F, H) intermediate bond. When X = H a large capability for transmitting this component is observed. But for X = F a notable inhibition of this transmission mechanism is observed. The role of the fluorine lone pairs in this behaviour is discussed. © 1984.

Registro:

Documento: Artículo
Título:The through-space transmission of 13C19F coupling constants via an intermediate bond: A polarization propagator analysis
Autor:Natiello, M.A.; Contreras, R.H.
Filiación:Departamento de Fisica, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pabellon 1, 1428 Buenos Aires, Argentina
Año:1984
Volumen:104
Número:6
Página de inicio:568
Página de fin:571
DOI: http://dx.doi.org/10.1016/0009-2614(84)80028-7
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_v104_n6_p568_Natiello

Referencias:

  • Hilton, Sutcliffe, (1975) Progr. NMR Spectry., 10, p. 27
  • Marshall, Walter, Barfield, Marchand, Segre, (1976) Tetrahedron, 32, p. 537
  • Barfield, (1980) J. Am. Chem. Soc., 102, p. 1
  • Engelmann, Contreras, Facelli, (1981) Theoret. Chim. Acta, 59, p. 17
  • Engelmann, Contreras, (1982) QCPE Bull., 2, p. 14
  • 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
  • de Kowalewski, Conteras, Engelmann, Facelli, Durán, Transmission mechanisms of inter-proton long-range couplings in substituted anisoles (1981) Organic Magnetic Resonance, 17, p. 199
  • Facelli, Giribet, Contreras, The use of partially restricted molecular orbitals to investigate transmission mechanisms of spin-spin coupling constants. III—an INDO study of long-range FH couplings in fluorinated derivatives of toluene (1982) Organic Magnetic Resonance, 19, p. 138
  • Marshall, Faehl, Kattner, Hansen, Substituent Conformational effects in vicinal13C13C spin-spin coupling constants (1979) Organic Magnetic Resonance, 12, p. 169
  • Hansen, Berg, Jakobsen, Manzara, Michl, 13C19F spin-spin coupling in some monofluoro-substituted polycyclic aromatic hydrocarbons (1977) Organic Magnetic Resonance, 10, p. 179
  • Barfield, Waltern, Clark, Gribble, Haden, Kelly, Le Houiller, Proton, carbon-13 and fluorine-19 NMR studies ofN-alkyl-8-fluoroquinolinium halides: Relative signs of through-space1H19F and13C19F coupling constants (1982) Organic Magnetic Resonance, 20, p. 92
  • Pople, Beverdige, (1970) Approximate molecular orbital theory, , McGraw-Hill, New York
  • Linderberg, Öhrn, (1973) Propagators in quantum chemistry, , McGraw-Hill, New York
  • Dobosh, (1974) QCPE, 10, p. 141
  • Pople, Gordon, (1967) J. Am. Chem. Soc., 89, p. 4253
  • Mallory, Mallory, Fedarko, (1974) J. Am. Chem. Soc., 96, p. 3536
  • Newmark, Hill, Carbon-13-fluorine-19 coupling constants in benzotrifluorides (1977) Organic Magnetic Resonance, 9, p. 589
  • Schaefer, Marat, Lemire, Janzen, Signs of proximate31P,19F and19F,19F spin-spin coupling constants in 2-trifluoromethylphenyldifluorophosphine (1982) Organic Magnetic Resonance, 18, p. 90
  • Blizzard, Santry, (1971) J. Chem. Phys., 55, p. 950
  • Blizzard, Santry, Erratum: Self-consistent perturbation theory of nuclear spin-coupling constants: Application to couplings involving fluorine (1973) The Journal of Chemical Physics, 58, p. 4714

Citas:

---------- APA ----------
Natiello, M.A. & Contreras, R.H. (1984) . The through-space transmission of 13C19F coupling constants via an intermediate bond: A polarization propagator analysis. Chemical Physics Letters, 104(6), 568-571.
http://dx.doi.org/10.1016/0009-2614(84)80028-7
---------- CHICAGO ----------
Natiello, M.A., Contreras, R.H. "The through-space transmission of 13C19F coupling constants via an intermediate bond: A polarization propagator analysis" . Chemical Physics Letters 104, no. 6 (1984) : 568-571.
http://dx.doi.org/10.1016/0009-2614(84)80028-7
---------- MLA ----------
Natiello, M.A., Contreras, R.H. "The through-space transmission of 13C19F coupling constants via an intermediate bond: A polarization propagator analysis" . Chemical Physics Letters, vol. 104, no. 6, 1984, pp. 568-571.
http://dx.doi.org/10.1016/0009-2614(84)80028-7
---------- VANCOUVER ----------
Natiello, M.A., Contreras, R.H. The through-space transmission of 13C19F coupling constants via an intermediate bond: A polarization propagator analysis. Chem. Phys. Lett. 1984;104(6):568-571.
http://dx.doi.org/10.1016/0009-2614(84)80028-7