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. Author manuscript; available in PMC: 2019 Nov 7.
Published in final edited form as: J Am Chem Soc. 2018 Oct 22;140(44):14807–14822. doi: 10.1021/jacs.8b08349

Table 2.

57Fe Mössbauer Parameters for 1 – 4 in the Solid Statea,b

Complex δ (Calcd)c |ΔEQ| (Calcd)c
1 1.07 (1.06) 3.55 (3.35)
2 1.08 (1.06) 3.20 (3.26)
3 0.93 (0.93) 1.97 (2.34)
4 0.95 (0.92) 2.06 (2.33)
a

Collected at 5 K.

b

All parameters in mm s−1.

c

Calculated by DFT using B3LYP/CP(PPP)(on Fe)/def2-TZVP/COSMO(MeOH).