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Theoretica chimica acta

, Volume 68, Issue 2, pp 171–178 | Cite as

A polarization propagator analysis of the geminal 31P-31P coupling in bis(difluorophosphino)amine⋆

  • H. O. Gavarini
  • M. A. Natiello
  • R. H. Contreras
Article

Abstract

Inner projections of the polarization propagator (IPPP) are used to decompose in through-space and through-bond contributions the two-bond P-P coupling in PF2-NH-PF2. This study is carried out using a ground state INDO wavefunction. Results for a phosphorus sp and spd atomic basis sets are compared. Several experimental trends are correctly reproduced using either of them. It is concluded that the overlap of the lone pair of both P atoms constitutes a very efficient pathway for transmitting through-space the spin information associated to the Fermi contact term.

Key words

IPPP-INDO Through-space P spd basis set NMR couplings 

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Copyright information

© Springer-Verlag 1985

Authors and Affiliations

  • H. O. Gavarini
    • 1
  • M. A. Natiello
    • 1
  • R. H. Contreras
    • 1
  1. 1.Departamento de Física, Facultad de Ciencias Exactas y NaturalesUniversidad de Buenos AiresBuenos AiresArgentina

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