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NMR Chemical Shifts of Metal Centres in Polyoxometalates: Relativistic DFT Predictions

✍ Scribed by Nina Vankova; Thomas Heine; Ulrich Kortz

Publisher
John Wiley and Sons
Year
2009
Tongue
English
Weight
774 KB
Volume
2009
Category
Article
ISSN
1434-1948

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πŸ“œ SIMILAR VOLUMES

Relativistic DFT calculation of 99Ru NMR
Relativistic DFT calculation of 99Ru NMR parameters: chemical shifts and spin–spin coupling constants
✍ Alessandro Bagno; Marcella Bonchio πŸ“‚ Article πŸ“… 2004 πŸ› John Wiley and Sons 🌐 English βš– 154 KB

The nuclear shielding of (99)Ru in a wide variety of complexes was investigated computationally by DFT methods, including relativistic effects (by means of the Pauli and ZORA approximations), up to spin-orbit coupling and Slater all-electron or frozen-core basis sets. Mononuclear complexes, a trinuc