Inclusion of hydrogen p orbitals in the semiempirical calculation of NMR parameters. III: INDO CHF calculations of orbital and dipolar contributions to spin–spin coupling constants involving protons
The self‐consistent perturbation theory is used to calculate noncontract contributions to spin–spin coupling constants involving protons. Molecular wave functions were obtained with a modified version of the INDO method which includes hydrogen 2p orbitals in its basis set. It is found that in many c...
Guardado en:
| Autores principales: | Facelli, Julio César, Contreras, Rubén Horacio |
|---|---|
| Publicado: |
1981
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| Acceso en línea: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00207608_v20_n4_p909_Facelli http://hdl.handle.net/20.500.12110/paper_00207608_v20_n4_p909_Facelli |
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