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. Author manuscript; available in PMC: 2010 May 13.
Published in final edited form as: J Am Chem Soc. 2009 May 13;131(18):6386–6388. doi: 10.1021/ja9006723

Table 1.

Mössbauer, NMR, Geometric, and Electronic Properties in S = 3/2 and 5/2 Iron Porphyrins a

Complex S RFeN (Å) ΔEQ
(mm/s)		 δFe
(mm/s)		 δhfHβ
(ppm)		 δhfHCα
(ppm)		 δhfCα
(ppm)		 δhfCβ
(ppm)		 δhfCm
(ppm)		 Ref
1 [Fe(TipsiPP)]CB11H6Br6 Expt 3/2 1.944 5.16 0.33 −90.2 3
     4-coordinate Calc 3/2 4.97 0.24 −94.2 / −509.9 −195.1 −100.6
     Planar 5/2 4.10 0.27 −29.4 / 1795.1 1213.2 −350.5
2 FeOEP(3-ClPy) Expt 3/2 1.979 3.23 0.36 16,17
     5-coordinate Calc 3/2 2.82 0.33 / 26.7, 6.3 −470.2 −38.4 89.7
     Planar 5/2 1.98 0.34 / 56.3, 45.3 1304.6 1023.8 −46.8
3 FeTMCP(H2O)(EtOH) Expt 3/2 1.950 3.79 0.35 −44.2 13
     6-coordinate Calc 3/2 3.65 0.32 −55.1 / −313.7 −177.0 −28.4
     Ruffled 5/2 3.16 0.34 27.1 / 1418.5 1185.8 −31.8
4 [Fe(TiPrP)(THF)2]ClO4 Expt 3/2 1.967 3.71 0.34 −61.1 −272.8 −110.5 −28.3 5,12
     6-coordinate Calc 3/2 3.33 0.35 −59.0 / −299.7 −207.7 −44.4
     Ruffled 5/2 2.81 0.35 25.2 / 1588.4 1013.5 −92.0
5 Fe(OETPP)ClO4 Expt 3/2 1.963 32.5, 2.8 4,11
     5-coordinate Calc 3/2 3.31 0.40 / 22.2, 0.0 117.3 17.4 −120.5
     Saddled 5/2 3.27 0.40 / 205.5,25.7 1834.8 −371.7 −1854.5
6 [FeOETPP(4-CNPy)2]ClO4 Expt 3/2 1.975 3.03 0.57 31.6, 3.5 318.8 133.1 −388.9 4,7,9,10
     6-coordinate Calc 3/2 2.67 0.60 / 30.1,1.6 201.3 11.1 −252.1
     Saddled 1/2 3.51 0.43 / 6.3,3.1 72.9 −50.8 158.5
7 [Fe(TipsiPP)]CF3SO3 Expt 5/2 2.053 3
     5-coordinate Calc 5/2 1.07 0.46 59.3 / 1171.5 1140.6 178.7
     Planar 3/2 3.70 0.54 −10.4 / −106.4 −226.5 60.6
8 Fe(OETPP)Cl Expt 5/2 2.040 0.95 0.35 31.7, 15.9 4,14
     5-coordinate Calc 5/2 0.71 0.42 / 19.0, 10.1 602.8 1004.6 314.2
     Saddled 3/2 1.88 0.48 / 3.1, 0.0 144.3 44.4 −87.2
a

TipsiPP = 5,10,15,20-tetrakis(2′,6′-bis(triisopropylsiloxy)phenylporphyrinato, OEP = 2,3,7,8,12,13,17,18-octaethylporphyrinato, TMCP = 5,10,15,20-tetramethylchiroporphyrinato, TiPrP = 5,10,15,20-tetraisopropylporphyrinato, OETPP = 2,3,7,8,12,13,17,18-octaethyl-5,10,15,20-tetraphenylporphy-rinato. Temperatures of Mössbauer and NMR results are listed in Table S1.