Fe L-edge X-ray absorption spectra of Fe(II) polypyridyl spin crossover complexes from time-dependent density functional theory. L-edge near-edge X-ray fine structure spectroscopy (NEXAFS) has become a powerful tool to study the electronic structure and dynamics of metallo-organic and biological compounds in.
Herein, we utilize Fe L-edge X-ray absorption spectroscopy to determine the differential orbital covalency (i.e.
the differences in the mixing of the metal d-orbitals with ligand valence orbitals) of a series of siderophore model compounds. The results enable evaluation of the electronic structure contributions to their high stability …
L-edge near-edge X-ray fine structure spectroscopy (NEXAFS) has become a powerful tool to study the electronic structure and dynamics of metallo-organic and biological compounds in solution. Here, we present a series of density functional theory calculations of Fe L-edge NEXAFS for spin crossover (SCO) complexes within the time-dependent framework.
Distinct spectral features at the Fe L-edge of the two compounds K 3 [Fe(CN) 6] and K 4 [Fe(CN) 6] have been identified and characterized as arising from contributions of the ligand ?* orbitals due to metal-to-ligand back-bonding. In addition, the L-edge energy shifts and total intensities allow changes in the ligand field and effective nuclear charge to be determined.
The electronic structure of Fe in antiferromagnetic delafossite CuFeO2 were studied by using x-ray absorption fine structure (XAFS) spectroscopy around Fe L3 absorption edge . The fundamental electronic and crystal structures of delafossite CuFeO2 are
