Photoelectron spectroscopy and electronic structure of the hexaphosphatitanocene [Ti(η5-P3C2But2)2]

Abstract

Density functional calculations on [Ti(η⁵-P₃C₂Bu^t₂)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 π LUMO of the ring forming a δ bond accounts for the inter-ring angle and the diamagnetism. The He I photoelectron spectrum of [Ti(η⁵-P₃C₂Bu^t₂)₂] is assigned. Agreement between calculated and experimental ionization energies lends support to the detailed orbital analysis that is presented.