Giant spin–orbit effects on 1H and 13C NMR shifts for uranium(vi) complexes revisited: role of the exchange–correlation response kernel, bonding analyses, and new predictions

Abstract

Visiting the previously predicted giant spin–orbit-induced ¹H and ¹³C shifts in U(vi) complexes with improved methodology retains the reported unusual shift ranges, provides better understanding of the observations and gives improved confidence in the predictions.