Solvent effect of alcohols at the L-edge of iron in solution: X-ray absorption and multiplet calculations

Sébastien Bonhommeau, Niklas Ottosson, Wandared Pokapanich, Svante Svensson, Wolfgang Eberhardt, Olle Björneholm, Emad F. Aziz

Research output: Contribution to journalArticlepeer-review

26 Scopus citations

Abstract

The local electronic structure of Fe(III) and Fe(II) ions in different alcohol solutions (methanol, ethanol, propan-1-ol) is investigated by means of soft X-ray absorption spectroscopy at the iron L2,3-edge. The experimental spectra are compared with ligand field multiplet simulations. The solvated Fe(III) complex is found to exhibit octahedral symmetry, while a tetragonal symmetry is observed for Fe(II). A decrease in the solvent polarity increases the charge transfer from the oxygen of the alcohol to the iron ions. This conclusion is supported by Hartree-Fock calculations of the Mulliken charge distribution on the alcohols. A larger charge transfer is further observed from the solvent to Fe(III) compared to Fe(II), which is connected to the higher positive charge state of the former. Finally, iron ions in solution are found to prefer the high-spin configuration irrespective of their oxidation state.

Original languageEnglish
Pages (from-to)12571-12574
Number of pages4
JournalJournal of Physical Chemistry B
Volume112
Issue number40
DOIs
StatePublished - 9 Oct 2008
Externally publishedYes

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