Phys.Chem.Chem.Phys. 22, 7065 (2020)

A.Antusek, M.Repisky

NMR absolute shielding scales and nuclear magnetic dipole moments of transition metal nuclei

NUCLEAR MOMENTS ^47,49Ti, ^50,51V, ⁵³Cr, ⁵⁵Mn, ⁵⁷Fe, ⁵⁹Co, ⁶¹Ni, ^63,65Cu, ⁶⁷Zn, ⁹¹Zr, ⁹³Nb, ^95,97Mo, ⁹⁹Tc, ^99,101Ru, ¹⁰³Rh, ¹⁰⁵Pd, ^107,109Ag, ^111,113Cd, ¹⁸¹Ta, ¹⁸³W, ^185,187Re, ^187,189Os, ¹⁹⁵Pt, ¹⁹⁹Hg, ²⁰¹Hg; calculated NMR shielding constants for transition metal complexes using non-relativistic coupled cluster theory and a four-component relativistic DFT method incorporating substantial correlation and relativistic effects; deduced accurate nuclear magnetic dipole moments for NMR-active transition metal nuclei where the long-standing systematic error due to obsolete diamagnetic correction has been eliminated by ab initio calculations of absolute NMR shielding constants. Comparison with available data.

doi: 10.1039/d0cp00115e