Table 1 Selected structural parameters of imidazole(ate) ligated cobalt/iron porphyrinates

From: Proton mediated spin state transition of cobalt heme analogs

Complex

Method

Δ24a,b

Δ4a,b

(M–Np)ava,c

M–NIma,d

M–NIm–CIm(2)e,f

M–NIm–CIm(4)e,g

φ e,h

τ e,i

Refs. j

Cobalt(II) complexes

 [Co(TPP)(2-MeIm−)]−

SC

0.53

0.43

2.079(7)

2.0329(16)

132.43(13)

123.77(13)

19.9

5.4

tw

 [Co(TPP)(2-MeIm−)]−

DFT

0.44

0.45

2.095(11)

2.020

131.22

124.64

8.8

6.7

tw

 [Co(TTP)(2-MeIm−)]−

SC

0.47

0.43

2.077(11)

2.035(4)

134.2(4)

122.3(5)

23.3

6.0

tw

     

2.034(9)

130.8(9)

127.9(8)

23.8

13.8

tw

 [Co(TPP)(2-MeHIm)]

SC

0.26

0.17

1.975(4)

2.177(3)

132.2(2)

122.4(2)

8.5

7.4

tw

 [Co(TPP)(2-MeHIm)]

DFT

0.09

0.10

1.978(3)

2.240

131.13

121.74

26.6

4.2

tw

 [Co(TTP)(2-MeHIm)]

SC

0.19

0.15

1.988(3)

2.1882(17)

135.00(16)

119.85(14)

35.7

6.2

tw

 [Co(TpivPP)(2-MeHIm)]

SC

0.15

0.14

1.979(3)

2.145(3)

132.0(3)

123.1(3)

21.6

6.5

20

 [Co(TPP)(1,2-Me2Im)]

SC

0.18

0.15

1.985(2)

2.216(2)

132.6(2)

122.5(2)

20.0

5.2

22

 [Co(TPP)(1-MeIm)]

SC

0.14

0.13

1.977(3)

2.157(3)

127.8(3)

126.4(3)

4.1

7.2

23

 [Co(OEP)(1-MeIm)]

SC

0.16

0.13

1.96(1)

2.15(1)

127(1)

126(1)

9.7

1.7

24

 [Co(OC3OP)(1-MeIm)]

SC

0.13

0.12

1.985(6)

2.132(3)

129.2(3)

126.6(3)

15.6

2.6

25

Iron(II) complexes

 [Fe(TPP)(2-MeIm−)]−

SC

0.66

0.56

2.118(13)

1.999(5)

129.6(3)

126.7(3)

23.4

9.8

15

     

2.114(5)

133.6(4)

121.9(4)

21.6

6.5

15

 [Fe(TPP)(2-MeIm−)]−

SC

0.61

0.55

2.113(11)

2.0739(13)

132.48(10)

123.58(10)

4.5

6.2

26

 [Fe(OEP)(2-MeIm−)]−

SC

0.65

0.56

2.113(4)

2.069(2)

136.6(2)

120.0(2)

37.4

3.6

15

 [Fe(TpivPP)(2-MeIm−)]−

SC

0.65

0.52

2.106(20)

2.002(15)

NAk

NAk

14.7

5.1

27

 [Fe(TPP)(2-MeHIm)]

SC

0.38

0.32

2.073(9)

2.127(3)

131.3(3)

122.9(2)

24.0

8.3

28

 [Fe(OEP)(2-MeHIm)]

SC

0.46

0.34

2.077(7)

2.135(3)

131.3(3)

122.4(3)

19.5

6.9

29

 [Fe(TpivPP)(2-MeHIm)]

SC

0.38

0.35

2.070(6)

2.113(3)

128.5(2)

125.7(3)

23.3

8.3

30

  1. aValues in angstroms
  2. bDisplacement of metal atom from the 24-atom (Δ24) or the four pyrrole nitrogen atoms (Δ4) mean plane. The positive numbers indicate a displacement towards the axial ligand
  3. cAverage distance between the metal and porphyrin nitrogen atoms
  4. dDistance between the metal and the axial nitrogen atom
  5. eAngle values in degrees
  6. fM–NIm–CIm angle with CIm being the 2-carbon of the ligand ring, sometimes methyl substituted
  7. gM–NIm–CIm angle with CIm being the 4-carbon of the ligand ring
  8. hDihedral angle between the ligand plane and the plane of the closest Np–M–NIm (illustrated in Supplementary Fig. 7)
  9. iThe tilt of the M–NIm vector off the normal to the 24-atom mean plane
  10. jtw  this work
  11. kValue not available
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