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NMR Spectra of Terminal Oxo Gold and Platinum Complexes: Relativistic DFT Predictions

โœ Scribed by Alessandro Bagno; Riccardo Bini


Book ID
102723632
Publisher
John Wiley and Sons
Year
2009
Tongue
English
Weight
642 KB
Volume
122
Category
Article
ISSN
0044-8249

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โœ Federico Rastrelli; Alessandro Bagno ๐Ÿ“‚ Article ๐Ÿ“… 2010 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 339 KB

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 i