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Four‐component relativistic calculations of NMR shielding constants of the transition metal complexes. Part 1: Pentaammines of cobalt, rhodium, and iridium

Four‐component relativistic calculations of NMR shielding constants of the transition metal... 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%). http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Magnetic Resonance in Chemistry Wiley

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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References (1)

Publisher
Wiley
Copyright
© 2022 John Wiley & Sons, Ltd.
ISSN
0749-1581
eISSN
1097-458X
DOI
10.1002/mrc.5245
Publisher site
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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%).

Journal

Magnetic Resonance in Chemistry – Wiley

Published: Apr 1, 2022

Keywords: 1 H, 15 N, 59 Co, 103 Rh, and 193 IR NMR; four‐component relativistic calculations; pentaammineaquacomplexes of cobalt(III); rhodium(III), iridium(III)

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