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Relativistic DFT calculation of 99Ru NMR parameters: chemical shifts and spin–spin coupling constants

✍ Scribed by Alessandro Bagno; Marcella Bonchio

Publisher
John Wiley and Sons
Year
2004
Tongue
English
Weight
154 KB
Volume
42
Category
Article
ISSN
0749-1581

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✦ Synopsis

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 trinuclear cluster and a ruthenium-substituted polyoxometalate were included. Chemical shifts calculated in this way correlated very satisfactorily with experimental values, with fit lines having slopes close to unity. In the few cases where a comparison was possible, spin-spin coupling constants involving (99)Ru were also successfully calculated.

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