The  electronic structure of Ln(acac)3 complexes (Ln=Nd, Tm, Pr;  acac=acetylacetonate) is investigated using, principally, gas-phase  ultraviolet photoelectron spectroscopy (PES). Analysis of the spectra in  the 7-12 eV region shows a broad band which likely contains metal  f-ionizations and acac-based ionizations. The acac ionizations  corresponded to oxygen 2p-type orbitals and carbon 2p-type orbitals,  which are equivalent to oxygen lone pairs and electrons from the pi-bond  system of the ligand. Assignment of metal f-ionizations is aided by  their difference in relative peak area between HeI and HeII spectra.  Additionally, to help further elucidate the nature of the ionizing  features, quantum mechanical population analysis calculations via the  NWChem software package are performed.

Electronic structure of lanthanide acetylacetonate complexes

243rd National Meeting (2012)

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