A polarization propagator analysis of the geminal 31P-31P coupling in bis(difluorophosphino)amine{star operator}
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....
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| Autores principales: | , , |
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| Publicado: |
1985
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| Acceso en línea: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00405744_v68_n2_p171_Gavarini http://hdl.handle.net/20.500.12110/paper_00405744_v68_n2_p171_Gavarini |
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| Sumario: | 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. © 1985 Springer-Verlag. |
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