Finite perturbation theory-density functional theory calculation of the spin-dipolar contribution to NMR spin-spin coupling constants
In this work an implementation of the FPT-DFT approach for calculating the spin-dipolar contribution to NMR spin-spin coupling constants is presented. This method was tested in a set of small molecules, giving results in excellent agreement when comparing them with values taken from the literature,...
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| Autores principales: | Peralta, J.E., Barone, V., Ruiz de Azúa, M.C., Contreras, R.H. |
|---|---|
| Formato: | JOUR |
| Materias: | |
| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_00268976_v99_n8_p655_Peralta |
| Aporte de: |
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