Insertion of isonitrile into the Mo-C bond of [MoCp2(CH3)(CNH)](+): a density functional study

The reaction of CNH with the methyl group in the transition metal complex [ MoCp2(CH3)CNH](+), to form a eta(2)-iminoacyl complex, was theoretically in vestigated with density functional methods. The geometries of the reactant, transition state, and product complexes were optimized at the LDA level, a nd then GGA single point calculations were performed on these optimized str uctures. The transition state for the reaction, automatically generated, ha s some product-like character, as the new C-C bond has partially formed, an d it indicates that the mechanism consists of a methyl migration to the car bon of the isonitrile, acompanied by a reorganization of the isonitrile. Th e activation energy (E-a) and the reaction energy (Delta E) were calculated to be 15.9 and - 14.8 kcal mol(-1), respectively.