A polarization propagator analysis of the through-space transmission of non-contact terms of FF coupling constants
The IPPP method (inner projections of the polarization propagator) is extended to include the orbital and dipolar interactions of spin-spin coupling constants. As an example, calculations of the through-space components of FF couplings are carried out at the INDO level of approximation in fluorinate...
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| Autores principales: | , , |
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| Publicado: |
1984
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| Acceso en línea: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00092614_v108_n6_p589_Natiello http://hdl.handle.net/20.500.12110/paper_00092614_v108_n6_p589_Natiello |
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| Sumario: | The IPPP method (inner projections of the polarization propagator) is extended to include the orbital and dipolar interactions of spin-spin coupling constants. As an example, calculations of the through-space components of FF couplings are carried out at the INDO level of approximation in fluorinated derivatives of cis-fluoropropene. The orbital and dipolar through-space couplings are much smaller than the Fermi contact term. However, the first one, though small, is not negligible. © 1984. |
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