. 2014 Sep 10;53(19):10301–10311. doi: 10.1021/ic5013523

Table 1. Selected Bond Lengths from DFT Calculations and X-ray Structures^a.

	Fe_p···Fe_d		Fe_p···CO		Fe_d···CO		Fe_p···H		Fe_d···H
species	expt	DFT	expt	DFT	expt	DFT	expt	DFT	expt	DFT
[(Fe^IFe^I)pdt]⁰^b	2.60	2.53	1.74	1.73	1.75	1.73	^g	^g	^g	^g
[(Fe^IIFe^I)pdt]⁺^c	2.59	2.59	1.75	1.76	1.79	1.78	^g	^g	^g	^g
unsym-[μH-(Fe^IIFe^II)pdt]⁺^d	2.66	2.66	1.78	1.75	1.74	1.74	1.69	1.68	1.65	1.71
unsym-[μH-(Fe^IFe^II)pdt]⁰^e	2.80	2.85	1.75	1.74	1.78	1.76	1.82	2.00	1.61	1.59
[(Fe^IFe^I)adt]⁰^f	2.60	2.53	1.74	1.73	1.75	1.73	^g	^g	^g	^g
[tH-(Fe^IIFe^II)adt-H]²⁺^f	2.62	2.65	2.52	2.50	1.79	1.78	^g	^g	1.44	1.53

Values given in Å.

Experimental data from ref (40).

Experimental data from ref (46).

Experimental data from ref (35).

Experimental data from ref (41).

Experimental data from ref (38).

Not applicable because the hydrogen is not present for certain species or the distance is not relevant for the doubly protonated species.

Table 1. Selected Bond Lengths from DFT Calculations and X-ray Structuresa.