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Abstract:

Alterations have been introduced in the semi‐empirical INDO parameters in order to study their influence on the Fermi contact term of the indirect spin–spin coupling constants as calculated by the finite perturbation theory (FPT). For this purpose a set of molecules containing hydrogen, carbon and/or fluorine has been selected. In general, most coupling constants are found to be much more sensitive than other molecular properties to small changes in the INDO parameters. This sensitivity depends strongly on the particular calculated coupling constant. In most cases the uncertainty in the INDO parameters leads to uncertainties in the coupling constants which are much greater than their experimental errors. Copyright © 1980 Heyden & Son Ltd.

Registro:

Documento: Artículo
Título:Influence of the INDO parameterization on the indirect spin–spin coupling constants as calculated by the FPT INDO method
Autor:Contreras, R.H.; Engelmann, A.R.; Scuseria, G.E.; 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
Año:1980
Volumen:13
Número:2
Página de inicio:137
Página de fin:142
DOI: http://dx.doi.org/10.1002/mrc.1270130216
Título revista:Organic Magnetic Resonance
Título revista abreviado:Magn. Reson. Chem.
ISSN:00304921
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00304921_v13_n2_p137_Contreras

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Citas:

---------- APA ----------
Contreras, R.H., Engelmann, A.R., Scuseria, G.E. & Facelli, J.C. (1980) . Influence of the INDO parameterization on the indirect spin–spin coupling constants as calculated by the FPT INDO method. Organic Magnetic Resonance, 13(2), 137-142.
http://dx.doi.org/10.1002/mrc.1270130216
---------- CHICAGO ----------
Contreras, R.H., Engelmann, A.R., Scuseria, G.E., Facelli, J.C. "Influence of the INDO parameterization on the indirect spin–spin coupling constants as calculated by the FPT INDO method" . Organic Magnetic Resonance 13, no. 2 (1980) : 137-142.
http://dx.doi.org/10.1002/mrc.1270130216
---------- MLA ----------
Contreras, R.H., Engelmann, A.R., Scuseria, G.E., Facelli, J.C. "Influence of the INDO parameterization on the indirect spin–spin coupling constants as calculated by the FPT INDO method" . Organic Magnetic Resonance, vol. 13, no. 2, 1980, pp. 137-142.
http://dx.doi.org/10.1002/mrc.1270130216
---------- VANCOUVER ----------
Contreras, R.H., Engelmann, A.R., Scuseria, G.E., Facelli, J.C. Influence of the INDO parameterization on the indirect spin–spin coupling constants as calculated by the FPT INDO method. Magn. Reson. Chem. 1980;13(2):137-142.
http://dx.doi.org/10.1002/mrc.1270130216