Relativistic DFT calculation of NMR chemical shifts for interpreting experimental NMR data
| Authors | |
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| Year of publication | 2016 |
| Type | Requested lectures |
| MU Faculty or unit | |
| Citation | MAREK, Radek. Relativistic DFT calculation of NMR chemical shifts for interpreting experimental NMR data. In Current Trends in Theoretical Chemistry VII. 2016. ISBN 978-83-954117-0-0. |
| 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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