Abstract
The dianionic PdI dimers [TBA]2[(TPPMS)2Pd2(μ-C3H5)2] (1) [TBA = tetrabutylammonium, TPPMS = PPh2(3-C6H4SO3)−] and [TBA]2[(TPPMS)2Pd2(μ-C3H5)(μ-Cl)] (2), containing two bridging allyl ligands and one bridging allyl ligand and one bridging chloride ligand, respectively, were synthesized. The electronic structures of these complexes were investigated by combining electrospray mass spectrometry with gas phase photodetachment photoelectron spectroscopy. The major difference between the photoelectron spectra of the anions of 1 and 2 is the presence of a low-energy detachment band with an adiabatic electron detachment energy of 2.44(6) eV in 1, which is not present in 2. The latter has a much higher adiabatic electron detachment energy of 3.24(6) eV. Density functional theory calculations suggest that this band is present in 1 due to electron detachment from the out-of-phase combination of the π2 orbitals, which are localized on the terminal carbon atoms of the bridging allyl ligands. In 2, the Pd centers stabi...
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