Vicinal NMR proton - Proton coupling constants. An NBO analysis
A method of natural bond orbital (NBO) interactions between bonds and antibonds, σm → σn*, has been developed for analyzing vicinal proton - proton coupling constants, 3JHH. The contribution to 3JHH from such an interaction σm → σn* is defined as Jmn* and is obtained following these three steps: (i)...
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| Autores principales: | Esteban, A.L., Galache, M.P., Mora, F., Díez, E., Casanueva, J., San Fabián, J., Barone, V., Peralta, J.E., Contreras, R.H. |
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| Formato: | JOUR |
| Materias: | |
| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_10895639_v105_n21_p5298_Esteban |
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