TY  - JOUR
AU  - Sreekantan Nair Lalithambika, Sreeju
AU  - Golnak, Ronny
AU  - Winter, Bernd
AU  - Atak, Kaan
TI  - Electronic Structure of Aqueous [Co(bpy)<sub>3</sub>]<sup>2+/3+</sup> Electron Mediators
JO  - Inorganic chemistry
VL  - 58
IS  - 8
SN  - 1520-510X
CY  - Washington, DC
PB  - American Chemical Society
M1  - PUBDB-2019-04736
SP  - 4731 - 4740
PY  - 2019
N1  - © American Chemical Society
AB  - 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
LB  - PUB:(DE-HGF)16
C6  - pmid:30932491
UR  - <Go to ISI:>//WOS:000465188700006
DO  - DOI:10.1021/acs.inorgchem.9b00167
UR  - https://bib-pubdb1.desy.de/record/428846
ER  -