Junpei Kojima

Theoretical study on the structure of methyltitanium complexes: analysis by Paired Interacting Orbitals (PIO)

Abstract The origin of the formation of a CH → Ti bond in a methyltitanium complex was studied by use of Paired Interacting Orbitals (PIO). Methyl group tilt is flavoured when there is a ligand trans to the methyl. An electron-donating ligand axial to the tilting plane causes methyl to tilt into an agostic position. This methyl group tilt in the opposite direction is not favoured because of the overlap repulsion between the ligand orbital and orbitals of the methyl group. The PIO technique elucidates the properties such as structures, reactivity and stability of transition metal complexes.