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Abstract:

A refined version of the IPPP‐INDO method was used to analyse the difference between cis and trans 13C‐31P couplings in phosphorus‐substituted alkenes. A large through‐space transmission of the Fermi contact term is predicted for the cis 13C‐31P coupling. With the new version of the IPPP method it was assessed how different orbitals, describing chemically intuitive bonds, lone pairs and antibonding orbitals, contribute to the Fermi contact term. The importance of the P lone pair and C‐H bonds was clearly determined. The antibonding orbitals, which are very important but rarely mentioned, are also discussed. Copyright © 1987 John Wiley & Sons Ltd.

Registro:

Documento: Artículo
Título:Theoretical IPPP analysis of 13C‐31 P through‐space indirect couplings in phosphorus‐substituted alkenes
Autor:Diz, A.C.; Giribet, C.G.; de Azúa, M.C.R.; Contreras, R.H.; Aucar, G.A.
Filiación:Departamento de Física, Facultad de Ciencias Exactas Y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pab. 1, Buenos Aires, 1428, Argentina
Departamento de Física, Facultad de Ciencias Exactas Y Naturales Y Agrimensura, Unne, Corrientes, 3600, Argentina
Palabras clave:Coupling via Intermediate Bond; C‐P couplings; IPPP‐INDO; Localized Molecular Orbitals; NMR; P lone pair
Año:1987
Volumen:25
Número:10
Página de inicio:883
Página de fin:888
DOI: http://dx.doi.org/10.1002/mrc.1260251011
Título revista:Magnetic Resonance in Chemistry
Título revista abreviado:Magn. Reson. Chem.
ISSN:07491581
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_07491581_v25_n10_p883_Diz

Referencias:

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Citas:

---------- APA ----------
Diz, A.C., Giribet, C.G., de Azúa, M.C.R., Contreras, R.H. & Aucar, G.A. (1987) . Theoretical IPPP analysis of 13C‐31 P through‐space indirect couplings in phosphorus‐substituted alkenes. Magnetic Resonance in Chemistry, 25(10), 883-888.
http://dx.doi.org/10.1002/mrc.1260251011
---------- CHICAGO ----------
Diz, A.C., Giribet, C.G., de Azúa, M.C.R., Contreras, R.H., Aucar, G.A. "Theoretical IPPP analysis of 13C‐31 P through‐space indirect couplings in phosphorus‐substituted alkenes" . Magnetic Resonance in Chemistry 25, no. 10 (1987) : 883-888.
http://dx.doi.org/10.1002/mrc.1260251011
---------- MLA ----------
Diz, A.C., Giribet, C.G., de Azúa, M.C.R., Contreras, R.H., Aucar, G.A. "Theoretical IPPP analysis of 13C‐31 P through‐space indirect couplings in phosphorus‐substituted alkenes" . Magnetic Resonance in Chemistry, vol. 25, no. 10, 1987, pp. 883-888.
http://dx.doi.org/10.1002/mrc.1260251011
---------- VANCOUVER ----------
Diz, A.C., Giribet, C.G., de Azúa, M.C.R., Contreras, R.H., Aucar, G.A. Theoretical IPPP analysis of 13C‐31 P through‐space indirect couplings in phosphorus‐substituted alkenes. Magn. Reson. Chem. 1987;25(10):883-888.
http://dx.doi.org/10.1002/mrc.1260251011