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. Author manuscript; available in PMC: 2021 Nov 30.
Published in final edited form as: J Am Chem Soc. 2021 Sep 27;143(39):16007–16029. doi: 10.1021/jacs.1c05436

Figure 6.

Figure 6.

Correlation of OC -OH/=O computed NRVS spectra to experimental data. The Q – MMOHred (and renormalized) PVDOS spectrum is shown at top in red (adapted from Figure 1A, bottom). Q data (unsubtracted including error) between 610 and 720 cm−1 are provided in the top right inset. OC -OH/=OH models that possess a ν2 mode (see Figure 4, bottom) with the approximate 690 cm−1 mixed isotope signal are shown below in black (OC1, OC3, OC17, OC26. Their structures are given in Table S1). The blue region indicates low energy bending modes (ν5 & ν6 Figure 4 bottom) and terminal ν(Fe-COO−) stretches. The yellow region also contains ν(Fe-COO−) stretches and the νs(Fe-O-Fe) mode (ν4 Figure 4, bottom). The red region contains ν2 and its antisymmetric pair (ν3 Figure 4, bottom).