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. Author manuscript; available in PMC: 2019 May 7.
Published in final edited form as: Inorg Chem. 2018 Apr 10;57(9):5449–5462. doi: 10.1021/acs.inorgchem.8b00419

Figure 3.

Figure 3

Comparison of absolute L-edge XAS absorption cross sections of MnII(acac)2 and MnIII(acac)3 in solution from (A) experiment and (B) ab-initio restricted active space (RAS) theory. The experimental spectra are averaged over several single-scan spectra and were calibrated in analogy to the PFY-XAS spectra in ref. 13. Both RAS spectra were calibrated using the same energy shift for coinciding L3-edge peak positions in the RAS and the experimental spectra of MnII(acac)2. The absorption amplitudes of experimental and RAS spectra are quantified in Table S2 in the Supporting Information.