ChemRxiv
These are preliminary reports that have not been peer-reviewed. They should not be regarded as conclusive, guide clinical practice/health-related behavior, or be reported in news media as established information. For more information, please see our FAQs.
CoSpeciation_R1.pdf (1.3 MB)
0/0

Solvation and Speciation of Cobalt(II). A Theoretical X-Ray Absorption and RIXS Study

preprint
revised on 17.01.2020 and posted on 21.01.2020 by Basmah H. Allehyani, Walid I. Hassan, Saadullah Aziz, Rifaat H. Hilal, Oliver Kühn, Sergey I. Bokarev

The X-ray spectroscopic signatures of solvated Co2+ ions mimicking the aqueous solution of CoCl2 are investigated accounting for multiconfigurational as well as spin-orbit coupling effects. To this end the RASSCF/RASSI methodology with second order corrections due to dynamical correlation (RASPT2) is employed. Emphasis is put on the identification of spectral signatures of different species in octahedral, [Co(H2O)6-xClx](2-x)+, and tetrahedral, [Co(H2O)4-xClx](2-x)+,coordination. X-ray absorption spectra show distinct differences in the L3 band only. Here, the best agreement is obtained for the hexa-aqua complex [Co(H2O)6]2+. For better identification it is proposed to use RIXS spectroscopy, which shows pronounced species-dependent inelastic features.


Funding

Deutsche Forschungsgemeinschaft

History

Email Address of Submitting Author

oliver.kuehn@uni-rostock.de

Institution

University of Rostock, Institute of Physics

Country

Germany

ORCID For Submitting Author

0000-0002-5132-2961

Declaration of Conflict of Interest

none

Version Notes

Revised version with minor mistakes corrected and figures improved

Exports