INVESTIGATION OF THE BONDING IN METHYL TITANIUM TRICHLORIDE BY VARIABLE-ENERGY PHOTOELECTRON-SPECTROSCOPY AND DENSITY-FUNCTIONAL CALCULATIONS

Preparation of an authentically pure sample of [TiMeCl(3)] has enabled measurement of its photoelectron spectrum with photon energies varyin g between 20 and 50 eV. Study of the relative partial photoionisation cross-sections of the valence photoelectron bands has enabled a full a ssignment of the related ion states. The character of the ionising orb itals was also deduced from the cross-section variations. The titanium -carbon bond was shown to have a significant Ti 3d character. Density functional calculations at the non-local level, including estimates of the ionisation energies using Slater's transition-state method, are i n good agreement as to the ion state ordering. Fragment analysis of th e one-electron eigenfunctions is fully consistent with the experimenta lly deduced orbital character.