The nuclear shielding of Ru-99 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 Ru-99 were also successfully calculated.

Relativistic DFT calculation of Ru-99 NMR parameters: Chemical shifts and spin-spin coupling constants

BAGNO, ALESSANDRO;BONCHIO, MARCELLA
2004

Abstract

The nuclear shielding of Ru-99 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 Ru-99 were also successfully calculated.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11577/1473992
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