Abstract
The vertical ionization potentials of (tetramethylallene) iron tetracarbonyl (1) are investigated by means of many-body perturbation theory in the framework of a semiempirical INDO Hamiltonian. The ionization energies in the outer valence region are reproduced with high accuracy by the Green's function approach. The PE bands are traced back to molecular orbitals that are strongly localized at the 3d center or the result from bonding and antibonding linear combinations between fragment orbitals of Fe(CO) 4 and the allene ligand. The ground state properties of 1 are analyzed on the basis of the INDO results and are compared with MO properties of the Fe(CO) 4 ethylene complex 2.
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