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. Author manuscript; available in PMC: 2014 Nov 20.
Published in final edited form as: J Am Chem Soc. 2013 Nov 6;135(46):10.1021/ja409510d. doi: 10.1021/ja409510d

Figure 6.

Figure 6

LMCT Abs spectra of MnIVFeIII RNR-β (the three lowest CT bands are labeled bands 5–7) correlated to TD-DFT calculated µ-oxo → MnIV (blue), terminal OH− → MnIV (green) and µ-oxo → FeIII (red) CT transitions for two possible structures, with either OH− or H2O as the terminal ligand on Mn at site 1. The orbitals for (i), (ii), (iii) transitions are shown in Figure 7 (vide infra).