%0 Journal Article
%A Sreekantan Nair Lalithambika, Sreeju
%A Golnak, Ronny
%A Winter, Bernd
%A Atak, Kaan
%T Electronic Structure of Aqueous [Co(bpy)<sub>3</sub>]<sup>2+/3+</sup> Electron Mediators
%J Inorganic chemistry
%V 58
%N 8
%@ 1520-510X
%C Washington, DC
%I American Chemical Society
%M PUBDB-2019-04736
%P 4731 - 4740
%D 2019
%Z © American Chemical Society
%X We report on the electronic structure of cobalt(II) tris-2,2′-bipyridine and cobalt(III) tris-2,2′-bipyridine in aqueous solution using resonant inelastic X-ray scattering (RIXS) spectroscopy at the Co L-edge and N K-edge resonances. Partial fluorescence yield X-ray absorption spectra at both edges were obtained by signal integration of the respective RIXS spectra. Experiments are complemented by calculations of the X-ray absorption spectra for high- and low-spin configurations using density functional theory/restricted open-shell configuration interaction singles and time-dependent density functional theory methods. We find that linear combinations of the simulated X-ray absorption spectra for different spin states reproduce the experimental spectra. Best agreement is obtained for measurements at the Co L-edge, for both samples. For cobalt(II) tris-2,2′-bipyridine, our combined experimental and computational study reveals ∼40
%F PUB:(DE-HGF)16
%9 Journal Article
%$ pmid:30932491
%U <Go to ISI:>//WOS:000465188700006
%R 10.1021/acs.inorgchem.9b00167
%U https://bib-pubdb1.desy.de/record/428846