Relativistic DFT calculation of NMR chemical shifts for interpreting experimental NMR data
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| Year of publication | 2016 |
| MU Faculty or unit | |
| Citation | |
| Description | In this contribution, the relativistic DFT calculations are demonstrated to be a powerful tool for interpreting the spin -orbit corrections to 13C and 15N NMR chemical shifts in iridium, platinum, and gold complexes. Interpretations of the paramagnetic 1H and 13C NMR spectra of potential ruthenium-based metallodrugs are demonstrated in the frame of chemical-bond concepts. |
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