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Predicting the 1 H and 13 C NMR spectra of paramagnetic Ru(III) complexes by DFT
Author(s) -
Rastrelli Federico,
Bagno Alessandro
Publication year - 2010
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.2666
Subject(s) - paramagnetism , chemistry , density functional theory , spectral line , nmr spectra database , nuclear magnetic resonance , computational chemistry , condensed matter physics , physics , quantum mechanics
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. Copyright © 2010 John Wiley & Sons, Ltd.