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Abstract:

An ab initio version of the inner projections of the polarization propagator (IPPP) method to separate different transmission components of nuclear spin–spin coupling constants is presented. All four terms—Fermi contact, spin‐dipolar, Paramagnetic spin‐orbital, and diamagnetic spin‐orbital—contributing to the interaction energy of the nuclear spins are considered and their through‐space components analyzed for the 19F–1H coupling of 1‐fluoro‐propane with a double zeta (DZ) basis set. Results obtained qualitatively agree with experimental data. Copyright © 1986 John Wiley & Sons, Inc.

Registro:

Documento: Artículo
Título:Ab initio calculations of through‐space nuclear spin—spin coupling constants with the IPPP method
Autor:Scuseria, G.E.; Contreras, R.H.
Filiación:Department of Chemistry, University of California, Berkeley, Berkeley, California, 94720, United States
Departamento de Física, Facultad de Ciencias Exactas Y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pabellón 1, Buenos Aires, 1428, Argentina
Año:1986
Volumen:30
Número:20 S
Página de inicio:603
Página de fin:612
DOI: http://dx.doi.org/10.1002/qua.560300753
Título revista:International Journal of Quantum Chemistry
Título revista abreviado:Int J Quantum Chem
ISSN:00207608
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00207608_v30_n20S_p603_Scuseria

Referencias:

  • Engelmann, A.R., Contreras, R.H., 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
  • Engelmann, A.R., Natiello, M.A., Scuseria, G.E., Contreras, R.H., Comp. Phys. Commun; Engelmann, A.R., Contreras, R.H., Facelli, J.C., (1981) Theoret. Chim. Acta, 59, p. 17
  • de Kowalewski, D.G., Contreras, R.H., Engelmann, A.R., Facelli, J.C., Durán, J.C., Transmission mechanisms of inter-proton long-range couplings in substituted anisoles (1981) Organic Magnetic Resonance, 17, p. 199
  • Engelmann, A.R., Scuseria, G.E., Contreras, R.H., (1982) J. Magn. Reson., 50, p. 21
  • Engelmann, A.R., Contreras, R.H., (1982) Quantum Chem. Program Exchange Bull., 2, p. 14
  • Emsley, J.W., Feeney, J., Sutcliffe, L.H., (1965) High Resolution NMR Spectroscopy, , Pergamon, Oxford
  • Murrel, J.N., (1971) Prog. NMR Spectrosc., 6, p. 1
  • Hilton, J., Sutcliffe, L.H., (1975) Prog. NMR Spectrosc., 10, p. 27
  • Scuseria, G.E., Facelli, J.C., Contreras, R.H., Engelmann, A.R., (1983) Chem. Phys. Lett., 96, p. 560
  • Natiello, M.A., Contreras, R.H., (1984) Chem. Phys. Lett., 104, p. 568
  • Contreras, R.H., Scuseria, G.E., Theoretical additivity in multipath13C,1H coupling constants (1984) Organic Magnetic Resonance, 22, p. 411
  • Natiello, M.A., Scuseria, G.E., Contreras, R.H., (1984) Chem. Phys. Lett., 108, p. 589
  • Contreras, R.H., Natiello, M.A., Scuseria, G.E., (1985) Magnetic Resonance Review, 9, p. 239. , C. P. Poole, Jr., Gordon and Breach, London
  • Kowalewski, J., (1982) Ann. Rep. NMR Spectrosc., 12, p. 81
  • Laaksonen, A., Kowalewski, J., (1981) J. Am. Chem. Soc., 103, p. 5277
  • Geertsen, J., Oddershede, J., (1984) Chem. Phys., 90, p. 301
  • Oddershede, J., (1978) Advances in Quantum Chemistry, 11. , P.‐O. Löwdin, Academic, New York
  • Linderberg, J., Ohrn, Y., (1973) Propagators in Quantum Chemistry, , Academic, New York
  • Overill, R.E., Guest, M.F., (1983) Chem. Phys. Lett., 98, p. 229
  • Löwdin, P.‐O., (1971) Studies in Perturbation Theory, , Technical Note, Uppsala University, Uppsala, Sweden
  • Yamamoto, G., Oki, M., (1985) Tetrahedron Lett., 26, p. 457
  • Dunning, T.H., (1971) J. Chem. Phys., 55, p. 716
  • Pople, J.A., Gordon, M.S., (1967) J. Am. Chem. Soc., 89, p. 4253
  • Saunders, V.R., (1983) Methods in Computational Molecular Physics, pp. 1-36. , G. H. F. Diercksen, S. Wilson, Reidel, Dordrecht, Holland
  • Matsuoka, O., Aoyama, T., (1980) J. Chem. Phys., 73, p. 5718
  • Overill, R.E., Saunders, V.R., (1984) Chem. Phys. Lett., 106, p. 197
  • Galasso, V., (1985) J. Chem. Phys., 82, p. 899
  • Guest, M.F., Saunders, V.R., Overill, R.E., An investigation of self-consistent field perturbation theory applied to the calculation of nuclear spin-spin coupling constants (1978) Molecular Physics, 35, p. 427
  • Facelli, J.C., Contreras, R.H., Scuseria, G.E., Engelmann, A.R., (1979) J. Mol. Struct., 57

Citas:

---------- APA ----------
Scuseria, G.E. & Contreras, R.H. (1986) . Ab initio calculations of through‐space nuclear spin—spin coupling constants with the IPPP method. International Journal of Quantum Chemistry, 30(20 S), 603-612.
http://dx.doi.org/10.1002/qua.560300753
---------- CHICAGO ----------
Scuseria, G.E., Contreras, R.H. "Ab initio calculations of through‐space nuclear spin—spin coupling constants with the IPPP method" . International Journal of Quantum Chemistry 30, no. 20 S (1986) : 603-612.
http://dx.doi.org/10.1002/qua.560300753
---------- MLA ----------
Scuseria, G.E., Contreras, R.H. "Ab initio calculations of through‐space nuclear spin—spin coupling constants with the IPPP method" . International Journal of Quantum Chemistry, vol. 30, no. 20 S, 1986, pp. 603-612.
http://dx.doi.org/10.1002/qua.560300753
---------- VANCOUVER ----------
Scuseria, G.E., Contreras, R.H. Ab initio calculations of through‐space nuclear spin—spin coupling constants with the IPPP method. Int J Quantum Chem. 1986;30(20 S):603-612.
http://dx.doi.org/10.1002/qua.560300753