Nuclear shieldings, including the Fermi-contact and pseudocontact terms, have been calculated with DFT (non-relativistic and relativistic) methods in several Ru(III) complexes, thereby predicting 1H and 13C 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.
Predicting the 1H and 13C NMR Spectra of Paramagnetic Ru(III) Complexes by DFT
RASTRELLI, FEDERICO;BAGNO, ALESSANDRO
2010
Abstract
Nuclear shieldings, including the Fermi-contact and pseudocontact terms, have been calculated with DFT (non-relativistic and relativistic) methods in several Ru(III) complexes, thereby predicting 1H and 13C 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.
File in questo prodotto:
Non ci sono file associati a questo prodotto.
Pubblicazioni consigliate
I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
