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The isolation of [K(2.2.2-cryptand)][Ln(C 5 H 4 SiMe 3 ) 3 ], formally containing Ln II , for all lanthanides (excluding Pm ) was surprising given that +2 oxidation states are typically regarded as inaccessible for most 4f-elements. Herein, X-ray absorption near-edge spectroscopy (XANES), ground-state density functional theory (DFT), and transition dipole moment calculations are used to investigate the possibility that Ln(C 5 H 4 SiMe 3 ) 3  1- (Ln = Pr, Nd, Sm, Gd, Tb, Dy, Y, Ho, Er, Tm, Yb and Lu) compounds represented molecular Ln II complexes. Results from the ground-state DFT calculations were supported by additional calculations that utilized complete-active-space multi-configuration approach with second-order perturbation theoretical correction (CASPT2). Through comparisons with standards, Ln(C 5 H 4 SiMe 3 ) 3  1- (Ln = Sm, Tm, Yb, Lu, Y) are determined to contain 4f 6 5d 0 (Sm II ), 4f 13 5d 0 (Tm II ), 4f 14 5d 0 (Yb II ), 4f 14 5d 1 (Lu II ), and 4d 1 (Y II ) electronic configurations. Additionally, our results suggest that Ln(C 5 H 4 SiMe 3 ) 3  1- (Ln = Pr, Nd, Gd, Tb, Dy, Ho, and Er) also contain Ln II ions, but with 4f  n  5d 1 configurations (not 4f  n +1 5d 0 ). In these 4f  n  5d 1 complexes, the C  3h -symmetric ligand environment provides a highly shielded 5d-orbital of a ' symmetry that made the 4f  n  5d 1 electronic configurations lower in energy than the more typical 4f  n +1 5d 0 configuration.

chemical science

Evaluating the electronic structure of formal LnIIions in LnII(C5H4SiMe3)31−using XANES spectroscopy and DFT calculations