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Synthesis, Structure, and Density Functional Theory Analysis of a Scandium Dinitrogen Complex, [(CMeH)Sc](μ-η:η-N).

Investigation of the bis(tetramethylcyclopentadienyl) metallocene chemistry of scandium has revealed that the method involving reduction of trivalent salts with alkali metals used with lanthanides can also be applied to scandium to make a dinitrogen complex of the first member of the transition meta...

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Published in:Journal of the American Chemical Society Vol. 132; no. 32; pp. 11151 - 11159
Main Authors: Demir, Selvan, Lorenz, Sara E., Ming Fang, Furche, Filipp, Meyer, Gerd, Ziller, Joseph W., Evans, William J.
Format: Article
Published: American Chemical Society 8/18/2010
Subjects:
Rare earth metal metallurgy
Scandium
Metallocenes
Carbynes
Tetraphenylborates
Anions
Online Access:View this record in EBSCOhost
Summary:Investigation of the bis(tetramethylcyclopentadienyl) metallocene chemistry of scandium has revealed that the method involving reduction of trivalent salts with alkali metals used with lanthanides can also be applied to scandium to make a dinitrogen complex of the first member of the transition metal series. ScCl reacts with 2 equiv of KCMeH to form (CMe4H)ScCl(THF), 1, which reacts with allylmagnesium chloride to make (CMeH)2Sc(η-CH), 2. Complex 2 reacts with [HNEt][BPh] to yield [(CMeH)Sc][(μ-Ph)BPh], 3, which has just one primary Sc-C(phenyl) contact connecting the tetraphenylborate anion and the metallocene cation. Treatment of 3 with KC in THF under N generates [(CMeH)Sc](μ-η:η-N), which has a coplanar arrangement of scandium and nitrogen atoms within a square planar array of tetramethylcyclopentadienyl rings. Density functional calculations explain the bonding that results in the 1.239(3) Å N-N bond distance in the (N-N) moiety.