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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 3.

Experimental and Calculated ⁵⁷Fe Mössbauer Parameters for Complexes 1 and 2^a,b

1				2

Solvent	L^c	δ, \|ΔE_Q\| (DFT)^d	%	Solvent	L^c	δ, \|ΔE_Q\| (DFT)^d	%
MeCN	L = OTf	1.05, 3.57 (1.06, 3.35)	65%	MeCN	L = OTf	1.04, 3.63 (1.06, 3.26)	32%
MeCN	L = MeCN	1.05, 2.07 (1.06, 2.48)	35%	MeCN	L = MeCN	1.05, 2.06 (1.06, 2.91)	68%
PrCN	L = OTf	1.05, 3.63 (1.06, 3.35)	24%	PrCN	L = OTf	1.05, 3.62 (1.06, 3.26)	12%
	L = PrCN	1.04, 1.89 (1.05, 2.96)	76%	PrCN	L = PrCN	1.05, 1.99 (1.05, 2.89)	77%
	–––	–––		MeOH	L = OTf (bridged)	1.09, 2.85	11%
MeOH	L = MeOH	1.04, 3.80 (1.01, 3.48)	51%	MeOH	L = MeOH	1.04, 3.80 (1.02, 3.35)	39%
MeOH	L = OTf	1.05, 3.49 (1.06, 3.35)	49%	Solid	L = OTf	1.05, 3.56 (1.06, 3.26)	61%
Solid	L = OTf	1.06, 3.63 (1.06, 3.35)	–––	Solid	L = OTf	1.06, 3.33 (1.06, 3.26)	–––

^a

Collected at 80 K.

^b

All parameters in mm s⁻¹.

^c

L represents sixth ligand for [Fe^II(Me₃TACN)(abt^x)(L)]^+/0.

^d

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