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Abstract:

Inner projections of the polarization propagator are used to calculate components of the Fermi contact interaction between protons attached to the bridgehead carbon atoms of bicyclo(2,2,1)Heptane. Four- and five-bond paths and throuh-space interaction are considered. Reasonable path additivity and agreement with experimental data are found at the INDO level. © 1983.

Registro:

Documento: Artículo
Título:Transmission of spin-spin coupling constants through different paths in bicyclo(2,2,1)heptane: their calculation using inner projections of the polarization propagator
Autor:Scuseria, G.E.; Facelli, J.C.; Contreras, R.H.; Engelmann, A.R.
Filiación:Departamento de Fisica, Facultad de Ciensias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Univeristaria, Pabellion 1, 1428 Buenos Aires, Argentina
Año:1983
Volumen:96
Número:5
Página de inicio:560
Página de fin:562
DOI: http://dx.doi.org/10.1016/0009-2614(83)80448-5
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_v96_n5_p560_Scuseria

Referencias:

  • A.R. Engelmann and R.H. Contreras, Intern. J. Quantum Chem. to be published; Pople, Beveridge, (1970) Approximate molecular orbital theory, , McGraw-Hill, New York
  • Barfield, Della, Pigou, Walter, (1982) J. Am. Chem. Soc., 104, p. 3549
  • Facelli, Contreras, Inclusion of hydrogenp orbitals in the semiempirical calculation ofNMR parameters. III:INDO CHF calculations of orbital and dipolar contributions to spin-spin coupling constants involving protons (1981) International Journal of Quantum Chemistry, 20, p. 909. , and references therein
  • Oddershede, (1978) Advances in quantum chemistry, 11, p. 275. , P.O. Löwdin, Academic, New York
  • Verwoerd, (1979) Chem. Phys., 44, p. 151
  • Scuseria, Contreras, (1982) Chem. Phys. Letters, 93, p. 425
  • Dobosh, (1974) QCPE, 10, p. 141
  • Chiang, Wilcox, Bauer, (1968) J. Am. Chem.Soc., 90, p. 3149
  • Hilton, Sutcliffe, (1975) Progress in NMR spectroscopy, 10, p. 27. , J.W. Emsley, J. Feeney, L.H. Sutcliffe, Pergamon, Oxford
  • Barfield, Dean, Fallick, Spear, Sternhell, Westermann, (1975) J. Ant. Chem. Soc., 97, p. 1482
  • Barfield, (1980) J. Am. Chem. Soc., 102, p. 1
  • Kowalewski, (1977) Progress in NMR spectroscopy, 11, p. 1. , J.W. Emsley, J. Feeney, L.H. Sutcliffe, Pergamon, Oxford
  • Marshall, Faehl, Kattner, The additivity of NMR carbon-carbon spin-spin coupling constants (1979) Organic Magnetic Resonance, 12, p. 163. , and references therein
  • Klessinger, van Megan, Willhelm, Der Mehrwegemechanismus bei13C-13C-Fernkopplungskonstanten cyclischer Kohlenwasserstoffe (1982) Chemische Berichte, 115, p. 50
  • Enelmann, Scuseria, Contreras, (1982) J. Magn. Reson., 50, p. 21
  • 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

Citas:

---------- APA ----------
Scuseria, G.E., Facelli, J.C., Contreras, R.H. & Engelmann, A.R. (1983) . Transmission of spin-spin coupling constants through different paths in bicyclo(2,2,1)heptane: their calculation using inner projections of the polarization propagator. Chemical Physics Letters, 96(5), 560-562.
http://dx.doi.org/10.1016/0009-2614(83)80448-5
---------- CHICAGO ----------
Scuseria, G.E., Facelli, J.C., Contreras, R.H., Engelmann, A.R. "Transmission of spin-spin coupling constants through different paths in bicyclo(2,2,1)heptane: their calculation using inner projections of the polarization propagator" . Chemical Physics Letters 96, no. 5 (1983) : 560-562.
http://dx.doi.org/10.1016/0009-2614(83)80448-5
---------- MLA ----------
Scuseria, G.E., Facelli, J.C., Contreras, R.H., Engelmann, A.R. "Transmission of spin-spin coupling constants through different paths in bicyclo(2,2,1)heptane: their calculation using inner projections of the polarization propagator" . Chemical Physics Letters, vol. 96, no. 5, 1983, pp. 560-562.
http://dx.doi.org/10.1016/0009-2614(83)80448-5
---------- VANCOUVER ----------
Scuseria, G.E., Facelli, J.C., Contreras, R.H., Engelmann, A.R. Transmission of spin-spin coupling constants through different paths in bicyclo(2,2,1)heptane: their calculation using inner projections of the polarization propagator. Chem. Phys. Lett. 1983;96(5):560-562.
http://dx.doi.org/10.1016/0009-2614(83)80448-5