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

Giovanni La Macchia, Laura Gagliardi, Philip P. Power, Marcin Brynda

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Abstract

Quantum mechanical calculations, using both CASPT2 and DFT methods, for the model systems (MeMMMe, PhMMPh, (MeMMMe)(C6H6J 2, Ar§MMAr§, Ar#MMAr #; M = Cr, Fe, Co; Ar§ = C6H 4-2(C6H5), Ar# = C6H 3-2,6(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(C 6H3-2,6-Pri2)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 η6-arene interactions that preclude significant metal-metal bonding are predicted.

Original languageEnglish (US)
Pages (from-to)5104-5114
Number of pages11
JournalJournal of the American Chemical Society
Volume130
Issue number15
DOIs
StatePublished - Apr 16 2008

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