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Electronic Structure of Bispentalene Complexes of Titanium, Zirconium, and Hafnium:  A Photoelectron Spectroscopic Study

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journal contribution
posted on 07.09.2001, 00:00 by Rolf Gleiter, Sabine Bethke, Jun Okubo, Klaus Jonas
The geometrical parameters of the bis(pentalene) complexes of titanium, zirconium, and hafnium (3ac) have been calculated by applying the RHF method. For 3a a structure with C1 symmetry results, whereas for 3b,c D2 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 3ac. These measurements support a structure with D2 or closely related symmetry.