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Abstract:

Different path contributions to the Fermi contact term of carbon‐hydrogen coupling constants in several bicycloalkanes were calculated using the ‘inner projections of the polarization propagator’ (IPPP) approach. The ground‐state wave functions were calculated at the INDO level of approximation. Three and four‐bond contributions to the couplings, and the through‐space transmission via the rear lobes of the CX (X  H, F) bonds attached to the bridgehead carbon atoms, were calculated. The additivity of these contributions compared with the total INDO couplings is good. Similar paths in different molecules give dissimilar contributions to the couplings. Copyright © 1984 Wiley Heyden Ltd.

Registro:

Documento: Artículo
Título:Theoretical additivity in multipath 13C, 1H coupling constants
Autor:Contreras, R.H.; Scuseria, G.E.
Filiación:Departamento de Física, Facultad de Ciencias Exactas Y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pabellón 1, Buenos Aires, 1428, Argentina
Año:1984
Volumen:22
Número:6
Página de inicio:411
Página de fin:414
DOI: http://dx.doi.org/10.1002/mrc.1270220614
Título revista:Organic Magnetic Resonance
Título revista abreviado:Magn. Reson. Chem.
ISSN:00304921
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00304921_v22_n6_p411_Contreras

Referencias:

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Citas:

---------- APA ----------
Contreras, R.H. & Scuseria, G.E. (1984) . Theoretical additivity in multipath 13C, 1H coupling constants. Organic Magnetic Resonance, 22(6), 411-414.
http://dx.doi.org/10.1002/mrc.1270220614
---------- CHICAGO ----------
Contreras, R.H., Scuseria, G.E. "Theoretical additivity in multipath 13C, 1H coupling constants" . Organic Magnetic Resonance 22, no. 6 (1984) : 411-414.
http://dx.doi.org/10.1002/mrc.1270220614
---------- MLA ----------
Contreras, R.H., Scuseria, G.E. "Theoretical additivity in multipath 13C, 1H coupling constants" . Organic Magnetic Resonance, vol. 22, no. 6, 1984, pp. 411-414.
http://dx.doi.org/10.1002/mrc.1270220614
---------- VANCOUVER ----------
Contreras, R.H., Scuseria, G.E. Theoretical additivity in multipath 13C, 1H coupling constants. Magn. Reson. Chem. 1984;22(6):411-414.
http://dx.doi.org/10.1002/mrc.1270220614