Photoelectron spectroscopy and electronic structure of the hexaphosphatitanocene [Ti(eta(5)-P3C2Bu2t)(2)]

Density functional calculations on [Ti(eta(5)-P3C2Bu2t)(2)] gave estimates of structural parameters in excellent agreement with experiment and predict ed a diamagnetic ground state as has been found. Back donation from the met al to the pi LUMO of the ring forming a delta bond accounts for the inter-r ing angle and the diamagnetism. The He I photoelectron spectrum of [Ti(eta( 5)-P3C2Bu2t)(2)] is assigned. Agreement between calculated and experimental ionization energies lends support to the detailed orbital analysis that is presented.