The synthesis, characterization and properties of alkyl complexes of the type [Cp*Fe(CO) 2R] (Cp*=η 5-C 5(CH 3) 5; R= n-C 3H 7 to n-C 12H 25); the X-ray crystal and molecular structure of [Cp*Fe(CO) 2( n-C 5H 11)] and molecular orbital and density functional calculations on the β-hydride elimination of [CpFe(CO) 2(CH 2CH 3)

Abstract

The alkyl compounds [Cp*Fe(CO) 2R] have been synthesized by the reaction of Na[Cp*Fe(CO) 2] with the appropriate n-alkyl chloride or bromide (Cp*=η 5-C 5(CH 3) 5; R= n-C 3H 7 to n-C 12H 25). The majority of the compounds are new and have been fully characterized by microanalysis, IR, 1H-, and 13C-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-C 5H 11)] 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 Å. The structure and β-hydride elimination of [CpFe(CO) 2(CH 2CH 3)] are investigated by ab initio molecular orbital (MO), MP2 and density functional (DFT) calculations.