Relativistic DFT calculation of 99Ru NMR parameters: chemical shifts and spin-spin coupling constants.
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.
Bagno
Alessandro
A
Dipartimento di Scienze Chimiche, Università di Padova, via Marzolo 1, 35131 Padova, Italy. alessandro.bagno@unipd.it
Bonchio
Marcella
M