Ab initio calculations of NMR shielding of Sc3+, Y3+ and La3+ ions in the water solution and 45Sc, 89Y, 138La and 139La nuclear magnetic dipole moments

Abstract

Ab initio calculations of NMR shielding constants for water solvated trivalent scandium, yttrium and lanthanum cations are presented. The solvent effects of the first solvation shell are calculated explicitly using coupled cluster theory. The relativistic correction is calculated at non-correlated level. The influence of the second solvation shell is estimated at DFT level. The final NMR shielding constants define new NMR absolute shielding scales of scandium, yttrium and lanthanum and these shieldings were used for re-derivation of the nuclear magnetic dipole moments, eliminating long standing errors of ≈0.005μN.