✦ LIBER ✦
DFT Calculations of 99Ru Chemical Shifts with All-Electron and Effective Core Potential Basis Sets
✍ Scribed by Alessandro Bagno; Marcella Bonchio
- Publisher
- John Wiley and Sons
- Year
- 2002
- Tongue
- English
- Weight
- 158 KB
- Volume
- 2002
- Category
- Article
- ISSN
- 1434-1948
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✦ Synopsis
The nuclear shielding of 99 Ru in several complexes has been investigated computationally by DFT methods with effective core potential and all-electron basis sets. Shieldings calculated with ECP bases correlate very satisfactorily with available experimental data, although they are ca. one order of magnitude lower than the experimental values. The influence of molecular geometry (semiempirical vs. DFT) on the