Ab initio and experimental study of NMR coupling constants in bicyclo[1.1.1]pentane
The different dependences of NMR spin-spin coupling constants of a medium-sized molecule on the quality of the ground-state wavefunction is studied using three different basis sets of increasing size, namely, 6-31G, 6-31G* and 6-31G**. Calculations of the Fermi contact terms were also carried out us...
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| Autores principales: | Lazzeretti, P., Malagoli, M., Zanasi, R., Delia, E.W., Lochert, I.J., Giribet, C.G., De Azúa, M.C.R., Contreras, R.H. |
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| Formato: | JOUR |
| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_09565000_v91_n22_p4031_Lazzeretti |
| Aporte de: |
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