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Updated: Jun 9, 2026

The Synthesis, Characterization and Reactivity of a Series of Ruthenium N-triphosPh Complexes
Published on: April 10, 2015
Predicting the ¹H and ¹³C NMR spectra of paramagnetic Ru(III) complexes by DFT
Federico Rastrelli1, Alessandro Bagno
1Dipartimento di Scienze Chimiche, Università di Padova, via Marzolo, 1-35131 Padova, Italy.
Abstract:
Nuclear shieldings, including the Fermi-contact and pseudocontact terms, have been calculated with density functional theory (DFT) (nonrelativistic and relativistic) methods in several Ru(III) complexes, thereby predicting (1)H and (13)C paramagnetic shifts. A fair agreement with experimental values is observed. Structural, magnetic and dynamic parameters have also been input to the Solomon-Bloembergen equation in order to predict signal lineshapes. It is shown that DFT-predicted paramagnetic shifts can greatly aid in obtaining and understanding NMR spectra of paramagnetic Ru(III) complexes.
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