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Abstract:

Hydrogen 2p orbitals have been introduced into the basis set to calculate the Fermi contact term of spin–spin coupling constants using the FPT INDO method. Different coupling constants show different sensitivity to these hydrogen polarization functions. Some improvements are found for molecules containing N or F. Calculations of proton‐proton geminal coupling constants give more negative results than those of FPT INDO, yielding a better agreement with experimental values. The π‐transmission mechanism is notably exaggerated. Copyright © 1980 John Wiley & Sons, Inc.

Registro:

Documento: Artículo
Título:Inclusion of hydrogen p orbitals in the semiempirical calculation of NMR parameters. I. Influence on the FPT INDO spin–spin coupling constants
Autor:Facell, J.C.; Contreras, R.H.
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:18
Número:5
Página de inicio:1175
Página de fin:1185
DOI: http://dx.doi.org/10.1002/qua.560180506
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_v18_n5_p1175_Facell

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Citas:

---------- APA ----------
Facell, J.C. & Contreras, R.H. (1980) . Inclusion of hydrogen p orbitals in the semiempirical calculation of NMR parameters. I. Influence on the FPT INDO spin–spin coupling constants. International Journal of Quantum Chemistry, 18(5), 1175-1185.
http://dx.doi.org/10.1002/qua.560180506
---------- CHICAGO ----------
Facell, J.C., Contreras, R.H. "Inclusion of hydrogen p orbitals in the semiempirical calculation of NMR parameters. I. Influence on the FPT INDO spin–spin coupling constants" . International Journal of Quantum Chemistry 18, no. 5 (1980) : 1175-1185.
http://dx.doi.org/10.1002/qua.560180506
---------- MLA ----------
Facell, J.C., Contreras, R.H. "Inclusion of hydrogen p orbitals in the semiempirical calculation of NMR parameters. I. Influence on the FPT INDO spin–spin coupling constants" . International Journal of Quantum Chemistry, vol. 18, no. 5, 1980, pp. 1175-1185.
http://dx.doi.org/10.1002/qua.560180506
---------- VANCOUVER ----------
Facell, J.C., Contreras, R.H. Inclusion of hydrogen p orbitals in the semiempirical calculation of NMR parameters. I. Influence on the FPT INDO spin–spin coupling constants. Int J Quantum Chem. 1980;18(5):1175-1185.
http://dx.doi.org/10.1002/qua.560180506