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Probing Solute-Solvent Interactions of Transition Metal Complexes Using L-Edge Absorption Spectroscopy
Raphael M Jay1, Vinícius Vaz da Cruz1, Sebastian Eckert1
1Universität Potsdam, Institut für Physik und Astronomie, Karl-Liebknecht-Straße 24/25, 14476 Potsdam, Germany.
The Journal of Physical Chemistry. B
|June 14, 2020
Summary
Understanding how solvents affect iron complexes is key for chemical reactions. X-ray absorption spectroscopy reveals that solvent acidity linearly increases the iron complex
Area of Science:
- Inorganic Chemistry
- Physical Chemistry
- Spectroscopy
Background:
- Tailoring solution-phase chemical reactions requires understanding how solvent environments influence transition metal complexes.
- Solute-solvent interactions critically affect the valence electronic charge distributions in these complexes.
Purpose of the Study:
- To investigate the solute-solvent interactions of a solvatochromic mixed-ligand iron complex.
- To determine how the solution environment impacts the valence electronic structure of the iron center.
Main Methods:
- X-ray absorption spectroscopy at the transition metal L2,3-edge.
- Molecular dynamics simulations.
- Spectrum simulations based on time-dependent density functional theory (TD-DFT).
Main Results:
- A linear increase in the L2,3-edge absorption cross section with increasing solvent Lewis acidity was observed.
- Changes in metal-ligand bonding channels preserve local charge densities while increasing unoccupied states around the iron center.
- Simulations corroborated experimental trends from both X-ray and optical absorption spectroscopy.
Conclusions:
- Solute-solvent interactions significantly impact the valence electronic structure of solvated transition metal complexes.
- L2,3-edge absorption spectroscopy is a valuable tool for studying the effects of the solution environment on electronic charge distribution and intramolecular covalency.
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