title: Predicting the ¹H and ¹³C NMR spectra of paramagnetic Ru(III) complexes by DFT.
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.
authors.affiliation: Dipartimento di Scienze Chimiche, Università di Padova, via Marzolo, 1-35131 Padova, Italy.
authors.forename: Federico
authors.initials: F
authors.lastname: Rastrelli
authors.forename: Alessandro
authors.initials: A
authors.lastname: Bagno
mesh_terms: D002247:Carbon Isotopes; D018360:Crystallography, X-Ray; D009682:Magnetic Resonance Spectroscopy; D008280:Magnetics; D008958:Models, Molecular; D008968:Molecular Conformation; D009942:Organometallic Compounds / Q000737:chemistry*; D011522:Protons; D011789:Quantum Theory; D012015:Reference Standards; D012428:Ruthenium / Q000737:chemistry*; D013237:Stereoisomerism
chemical_list: D002247:Carbon Isotopes; D009942:Organometallic Compounds; D011522:Protons; D012428:Ruthenium