Photoelectron spectroscopy and electronic structure of the hexaphosphatitanocene [Ti(¿5-P3C2But2)2]

Density functional calculations on [Ti(n5-P3C2Bu12) 2] gave estimates of structural parameters in excellent agreement with experiment and predicted a diamagnetic ground state as has been found. Back donation from the metal to the jt LUMO of the ring forming a 5 bond accounts for the inter-ring angle and the diamagnetism. The He I photoelectron spectrum of [Ti(n5-P3C2Bu12) 2] is assigned. Agreement between calculated and experimental ionization energies lends support to the detailed orbital analysis that is presented. © The Royal Society of Chemistry 2000.