Inclusion of hydrogen p orbitals in the semiempirical calculation of NMR parameters. II. Influence on the geometrical dependence of the FPT-INDO spin-spin coupling constants
In this paper the structural dependence of coupling constants when hydrogen 2p orbitals are introduced into the FPT-INDO basis set is analyzed. In general it is found that trends in these dependences change to a greater extent than they do in the coupling constants themselves when these polarization...
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| Autores principales: | Facelli, J.C., Contreras, R.H. |
|---|---|
| Formato: | JOUR |
| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_01661280_v85_n1-2_p99_Facelli |
| Aporte de: |
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