The geometrical parameters of the bis(pentalene) complexes of titanium, zirconium, and hafnium (3a-c) have been calculated by applying the RHF method. For 3a a structure with C 1 symmetry results, whereas for 3b,c D 2 symmetry is predicted. The torsional angles between the two pentalene ligands are calculated to be 56°(3a), 51°(3b), and 50°(3c). The orbital sequence of the six highest occupied molecular orbitals agrees very well with the ionization energies measured by PE spectroscopy of 3a-c. These measurements support a structure with D 2 or closely related symmetry.
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