Natural J coupling (NJC) analysis of the electron lone pair effect on NMR couplings: Part 1. the lone pair orientation effect of an α-nitrogen atom on1J(C,C) couplings
The known lone pair orientation effect of an α-nitrogen atom on 1J(C,C) couplings was studied using the natural J coupling (NJC) dissection method for the Fermi contact (FC) term. This dissection was performed at the DFT-B3LYP level using three different basis sets. It was verified that non-contact...
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| Autores principales: | Barone, V., Peralta, J.E., Contreras, R.H., Sosnin, A.V., Krivdin, L.B. |
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| Formato: | JOUR |
| Materias: | |
| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_07491581_v39_n10_p600_Barone |
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