The synthesis, characterization and properties of alkyl complexes of the type [Cp*Fe(CO)2R] (Cp* = η5-C5(CH3)5;: R = n-C3H7 to n-C12H25);: the X-ray crystal and molecular structure of [Cp*Fe(CO)2(n-C5H11)] and molecular orbital and density functional calculations on the β-hydride elimination of [CpFe(CO)2(CH2CH3)]

The alkyl compounds [Cp*Fe(CO)(2)R] have been synthesized by the reaction of Na[Cp*Fe(CO)(2)] with the appropriate n-alkyl chloride or bromide (Cp* = eta(5)-C-5(CH3)(5); R = n-C3H7 to n-C12H25). The majority of the compounds are new and have been fully characterized by microanalysis, IR, H-1-, and C-13-NMR and mass spectrometry. The data are discussed and some properties of the compounds are described. The X-ray crystal and molecular structure of [Cp*Fe(CO)(2)(n-C5H11)] has been determined. The compound forms monoclinic crystals in the space group P2(1)/c and has a Fe-C(alkyl) bond length of 2.07 Angstrom. The structure and beta-hydride elimination of [CpFe(CO)(2)(CH2CH3)] are investigated by ab initio molecular orbital (MO), MP2 and density functional (DFT) calculations. (C) 1999 Elsevier Science S.A. All rights reserved.