Combined DFT protocol for the calculation of 31 P NMR shifts in platinum complexes
Abstract
P NMR shifts can be calculated only within the framework of the fully relativistic matrix Dirac-Kohn-Sham (mDKS) level (RMSE = 4.6 ppm). Alternatively, for π-donating phosphorus, the non-relativistic level may be sufficient, although the accuracy is somewhat low (RMSE = 8.2 ppm). The approach allows for the assignment of challenging structures with several isomerization modes.
Fields of Study & Subjects
Synthesis and characterization of novel inorganic/organometallic compounds
Advanced NMR Techniques and Applications
Molecular spectroscopy and chirality
Publication details
- Journal / source
- Dalton Transactions
- Publisher
- Royal Society of Chemistry (RSC)
- Volume
- 55
- Issue
- 4
- Pages
- 1781–1791
- Publication date
- 1 January 2026
- Language
- EN