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arXiv · 1312.0236

Chemical Bonding in Aqueous Ferrocyanide: Experimental and Theoretical X-ray Spectroscopic Study

Nicholas Engel·Sergey I. Bokarev·Edlira Suljoti·Raul Garcia-Diez·Kathrin M. Lange·Kaan Atak·Ronny Golnak·Alexander Kothe·Marcus Dantz·Oliver Kühn·Emad F. Aziz
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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-back-donation. 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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Nicholas Engel, Sergey I. Bokarev, Edlira Suljoti, Raul Garcia-Diez, Kathrin M. Lange, Kaan Atak, Ronny Golnak, Alexander Kothe, Marcus Dantz, Oliver Kühn, Emad F. Aziz. 2013-12-01. Chemical Bonding in Aqueous Ferrocyanide: Experimental and Theoretical X-ray Spectroscopic Study. https://arxiv.org/abs/1312.0236

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