NMR 3J(C1,H3) couplings in 1-X-bicyclo[1.1.1]pentanes. FPT-DFT and NBO studies of hyperconjugative interactions and heavy atom substituent effects
In this work a rationalization of the very large substituent effects on 3J(C1,H3) couplings in 1-X-bicyclo[1.1.1]pentanes is presented. The Fermi contact contribution to such couplings was calculated in a series of 13 X-derivatives within the DFT-B3LYP framework using the finite perturbation theory....
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| Autores principales: | 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_01928651_v22_n14_p1615_Barone |
| Aporte de: |
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