Chemical bonding in aqueous ferrocyanide: experimental and theoretical X-ray spectroscopic study
Nicholas Engel1, Sergey I Bokarev, Edlira Suljoti
1Joint Ultrafast Dynamics Lab in Solutions and at Interfaces (JULiq) at Helmholtz-Zentrum Berlin für Materialien und Energie , Albert-Einstein-Strasse 15, 12489 Berlin, Germany.
Abstract:
Resonant inelastic X-ray scattering (RIXS) and X-ray absorption (XA) experiments at the iron L- and nitrogen K-edge are combined with high-level first-principles restricted active space self-consistent field (RASSCF) calculations for a systematic investigation of the nature of the chemical bond in potassium ferrocyanide in aqueous solution. The atom- and site-specific RIXS excitations allow for direct observation of ligand-to-metal (Fe L-edge) and metal-to-ligand (N K-edge) charge-transfer bands and thereby evidence for strong σ-donation and π-backdonation. The effects are identified by comparing experimental and simulated spectra related to both the unoccupied and occupied molecular orbitals in solution.
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