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. Author manuscript; available in PMC: 2012 Jun 15.
Published in final edited form as: Inorg Chem. 2010 Dec 15;50(2):427–436. doi: 10.1021/ic1006378

Figure 5.

Figure 5

TD-DFT calculated (pink) and experimental (blue for complex I and green for complex II) S K-edge XAS spectra for complex I (A) and complex II (B). The transitions have been convolved with a pseudo-Voigt function of 0.5 eV half-width to account for experimental and core-hole broadening.