Theoretical IPPP analysis of 13C‐31 P through‐space indirect couplings in phosphorus‐substituted alkenes

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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 w...

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Detalles Bibliográficos
Autores principales: Diz, A.C., Giribet, C.G., de Azúa, M.C.R., Contreras, R.H., Aucar, G.A.
Formato: JOUR
Materias:
Coupling via Intermediate Bond
C‐P couplings
IPPP‐INDO
Localized Molecular Orbitals
NMR
P lone pair
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_07491581_v25_n10_p883_Diz
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
Descripción
Sumario: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.

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