. Author manuscript; available in PMC: 2020 Oct 14.

Published in final edited form as: Angew Chem Int Ed Engl. 2019 Sep 12;58(42):15005–15009. doi: 10.1002/anie.201909686

Table 1.

Collected spectroscopic, structural, and computational data for compounds 1a, 1b, 1a•Fp⁺, 1b•Fp⁺, and 1a^F•Fp.

Metric	³¹P δ (ppm)^a	¹J_P-Se (Hz)	⁵⁷Fe δ (ppm)^b	d(Fe₁-P₁) (Å)	ν(CO) (cm⁻¹)	FIA (kcal/mol)^c	EDA-NOCV^d
Metric	³¹P δ (ppm)^a	¹J_P-Se (Hz)	⁵⁷Fe δ (ppm)^b	d(Fe₁-P₁) (Å)	ν(CO) (cm⁻¹)	FIA (kcal/mol)^c	E_tot	E_Pauli	E_estat	E_steric	E_disp	E_orb	σ(P→Fe)	π(P←Fe)
1a	160.4	907^e	-	-	-	-	-	-	-	-	-	-	-	-
1b	122.4	784^e	-	-	-	-	-	-	-	-	-	-	-	-
1a•Fp⁺	183.5	-	616	2.1809(4)	2017, 2061	59.3	−91.9	122.7	−105.0	17.7	−16.1	−93.6	−61.7	−18.1
1b•Fp⁺	141.4	-	688	2.2381(5)	2000, 2045	32.9	−99.8	130.0	−118.4	11.6	−18.4	−92.9	−65.8	−13.2
1a^F•Fp	−3.0	-	1013	2.3047(9)	1952, 2007	-	-	-	-	-	-	-	-	-

ppm vs. 85% H₃PO₄.

ppm vs. Fe(CO)₅.

Computed (BP86/def2-TZVP(CPCM=CH₂Cl₂) according to the method in Ref. 32.

EDA-NOCV computational results represent attractive and repulsive energies (kcal/mol) between the Fp⁺ fragment and phosphorus ligands at the fragment geometry of the complex. The direction of donation is defined to be from phosphorus to iron.

Values from Ref. 25.