Four-component relativistic calculations of NMR shielding constants of the transition metal complexes. Part 1: Pentaammines of cobalt,rhodium, and iridium |
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Authors: | Dmitry O Samultsev Valentin A Semenov Leonid B Krivdin |
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Institution: | A. E. Favorsky Irkutsk Institute of Chemistry, Siberian Branch of the Russian Academy of Sciences, Irkutsk, Russia |
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Abstract: | The nonrelativistic and four-component fully relativistic calculations of 1H, 15N, 59Co, 103Rh, and 193Ir shielding constants of pentaammineaquacomplexes of cobalt(III), rhodium(III), and iridium(III) were carried out at the density functional theory (DFT) level of theory. The noticeable deshielding relativistic corrections were observed for nitrogen shielding constants (chemical shifts), whereas those corrections were found to be negligible for protons. For the transition metals cobalt, rhodium, and iridium, relativistic corrections to their nuclear magnetic resonance (NMR) shielding constants were found to be rather small for cobalt and rhodium (some 5–10%), whereas they are essentially larger for iridium (up to 70%). |
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Keywords: | 1H 15N 59Co 103Rh and 193IR NMR four-component relativistic calculations pentaammineaquacomplexes of cobalt(III) rhodium(III) iridium(III) |
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