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J Am Chem Soc. 2008 Apr 16;130(15):5104-14. doi: 10.1021/ja0771890. Epub 2008 Mar 13.

Large differences in secondary metal-arene interactions in the transition-metal dimers ArMMAr (Ar = terphenyl; M = Cr, Fe, or Co): implications for Cr-Cr quintuple bonding.

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Department of Chemistry, University of California, Davis, One Shields AVenue, Davis,California 95616, USA.


Quantum mechanical calculations, using both CASPT2 and DFT methods, for the model systems (MeMMMe, PhMMPh, (MeMMMe)(C6H6)2, Ar(S)MMAr(S), Ar (#)MMAr(#); M = Cr, Fe, Co; Ar(S) = C6H4-2(C6H5), Ar(#) = C6H3-2,6(C6H3-2,6-Me2)2) are described. These studies were undertaken to provide a multireference description of the metal-metal bond in the simple dimers MeMMMe and PhMMPh (M = Cr, Fe, Co) and to determine the extent of secondary metal-arene interaction involving the flanking aryl rings of the terphenyl ligands in quintuply bonded Ar'CrCrAr' (Ar' = C6H3-2,6(C6H3-2,6-Pr(i)2)2). We show that in the Cr-Cr species the Cr-arene interaction is a feeble one that causes only a small weakening of the quintuple bond. In sharp contrast, in the analogous Fe and Co species strong eta(6)-arene interactions that preclude significant metal-metal bonding are predicted.

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