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Abstract:

Partially restricted INDO MO Calculations have been carried out to separate the π-electron contributions to spin-spin coupling constants in ethylene, butadiene, benzene and toluene. Results reproduce very well known trends such as the pathway invariance, the alternation in sign and the methyl group replacement rule. © 1981 Springer-Verlag.

Registro:

Documento: Artículo
Título:The use of partially restricted molecular orbitals to investigate transmission mechanisms of spin-spin coupling constants. I. The σ and π contributions within the FPT INDO method
Autor:Engelmann, A.R.; Contreras, R.H.; Facelli, J.C.
Filiación:Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pabellón I, Buenos Aires, 1428, Argentina
Palabras clave:Coupling constants; Transmission mechanisms
Año:1981
Volumen:59
Número:1
Página de inicio:17
Página de fin:24
DOI: http://dx.doi.org/10.1007/BF00574433
Título revista:Theoretica Chimica Acta
Título revista abreviado:Theoret. Chim. Acta
ISSN:00405744
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00405744_v59_n1_p17_Engelmann

Referencias:

  • Pople, J.A., McIver, J.W., Ostlund, N.S., (1968) J. Chem. Phys., 49, p. 2960
  • Pople, J.A., Beveridge, D.L., (1970) Approximate molecular orbital theory, , McGraw Hill, New York
  • Kowalewski, J., Laaksonen, A., Roos, B., Siegbahn, P., (1979) J. Chem. Phys., 71, p. 2896
  • Barfield, M., Chakrabarti, B., (1969) Chem. Rev., 69, p. 757
  • Kowalewski, J., (1977) Progress in NMR spectroscopy, Vol. 11, , J. W., Eley, J., Feeney, L. H., Sutcliffe, Pergamon, Oxford
  • Brey, W.S., Jaques, L.W., Jakobsen, H.J., (1979) Organic Magnetic Resonance, 12, p. 243
  • Wasylishen, R., Schaefer, T., INDO Molecular Orbital Calculations on the Conformational Dependence of Long-range Spin–Spin Coupling of Methyl Protons in Toluene,p-Fluorotoluene, and the Xylenes (1972) Canadian Journal of Chemistry, 50, p. 1852
  • Bacon, M., Maciel, G.E., A study of proton-proton coupling constants incis,cis-1,4-dialkyl-1,3-butadienes (1971) Molecular Physics, 21, p. 257
  • Steiger, Gey, E., Radeglia, R., (1975) Mol. Phys., 30, p. 1729
  • Ostlund, N.S., (1972) FINITE Program. QCPE, 9, p. 224
  • Lynden-Bell, R.M., Sheppard, N., High-Resolution Nuclear-Magnetic-Resonance Spectra of Hydrocarbon Groupings. VI. The Hydrogen Spectra of Carbon-13 Substituted Ethane, Ethylene and Acetylene (1962) Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, 269 A, p. 385
  • Pople, J.A., Gordon, M., (1967) J. Am. Chem. Soc., 89, p. 4253
  • Cunliffe, A.V., Grinter, R., Harris, R.K., (1970) J. Magn. Reson., 3, p. 299
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  • Barfield, M., Chakrabarti, B., (1969) J. Am. Chem. Soc., 91, p. 4346
  • Hansen, M., Jakobsen, H.J., (1975) J. Magn. Reson., 20, p. 520
  • Rowbotham, J.B., Schaefer, T., Methyl–Methyl Proton Spin–Spin Coupling Constants in Some Six-membered Ring Compounds. A Test for Delocalization in Borazine (1974) Canadian Journal of Chemistry, 52, p. 489
  • Williaon, M.P., Kostelnik, R., Castellano, S.M., (1968) J. Chem. Phys., 49, p. 2218

Citas:

---------- APA ----------
Engelmann, A.R., Contreras, R.H. & Facelli, J.C. (1981) . The use of partially restricted molecular orbitals to investigate transmission mechanisms of spin-spin coupling constants. I. The σ and π contributions within the FPT INDO method. Theoretica Chimica Acta, 59(1), 17-24.
http://dx.doi.org/10.1007/BF00574433
---------- CHICAGO ----------
Engelmann, A.R., Contreras, R.H., Facelli, J.C. "The use of partially restricted molecular orbitals to investigate transmission mechanisms of spin-spin coupling constants. I. The σ and π contributions within the FPT INDO method" . Theoretica Chimica Acta 59, no. 1 (1981) : 17-24.
http://dx.doi.org/10.1007/BF00574433
---------- MLA ----------
Engelmann, A.R., Contreras, R.H., Facelli, J.C. "The use of partially restricted molecular orbitals to investigate transmission mechanisms of spin-spin coupling constants. I. The σ and π contributions within the FPT INDO method" . Theoretica Chimica Acta, vol. 59, no. 1, 1981, pp. 17-24.
http://dx.doi.org/10.1007/BF00574433
---------- VANCOUVER ----------
Engelmann, A.R., Contreras, R.H., Facelli, J.C. The use of partially restricted molecular orbitals to investigate transmission mechanisms of spin-spin coupling constants. I. The σ and π contributions within the FPT INDO method. Theoret. Chim. Acta. 1981;59(1):17-24.
http://dx.doi.org/10.1007/BF00574433