Mono-, Di-, and Trianionic β-Diketiminato Ligands:  A Computational Study and the Synthesis and Structure of [(YbL)₃(THF)], L = [{N(SiMe₃)C(Ph)}₂CH]

A trinuclear Yb beta-diketiminato cluster [(YbL)3(THF)] (1) (L = {N(SiMe3)C(Ph)}2CH), containing L-1 and L-3 as well as Yb(II) and Yb(III) centers, was obtained by treatment of [YbL2] with Yb-naphthalene and was characterized by X-ray crystallography. The electron distribution in 1 and the Yb(II)/L-2 complex [Yb{(mu-L)Li(THF)}2] (2) was analyzed by DFT and ONIOM (QM/MM) calculations.