ja036902s_si_001.cif (31.5 kB)

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]

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posted on 15.08.2003 by Odile Eisenstein, Peter B. Hitchcock, Alexei V. Khvostov, Michael F. Lappert, Laurent Maron, Lionel Perrin, Andrey V. Protchenko
A trinuclear Yb β-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{(μ-L)Li(THF)}2] (2) was analyzed by DFT and ONIOM (QM/MM) calculations.