. Author manuscript; available in PMC: 2010 Jun 15.

Published in final edited form as: Inorg Chem. 2009 Jun 15;48(12):5106–5116. doi: 10.1021/ic802440h

Table 4.

Calculated binding constants for neutral ligands to L^tBu,iPr2FeCl, L^tBu,iPr2Fe(SPh), L^tBu,iPr2Fe(SPhCF₃), and L^tBu,iPr2Fe(OPh).

Ligand

L^tBu,iPr2FeCl K_eq

L^tBu,iPr2Fe(SPh) K_eq

\frac{K (Cl)}{K (SPh)}

L^tBu,iPr2Fe(SPhCF₃) K_eq

L^tBu,iPr2Fe(OPh) K_eq

Donor Atom

PPh3

0.70 ± 0.08

1.0 ± 0.5

0.7 ± 0.5

THF

0.80 ± 0.01

0.15 ± 0.01

5.3 ± 0.1

MeCN

9.8 ± 0.5

5.2 ± 0.2

1.9 ± 0.1

11.7 ± 0.9

4.7 ± 0.4

DMF

390 ± 20

160 ± 5

2.4 ± 0.1

230 ± 10

160 ± 10

2-picoline

660 ± 50

300 ± 30

2.2 ± 0.1

Pyridine

41000 ± 6000

11000 ± 2000

3.7 ± 0.3

CN^tBu

73000 ± 27000

41000 ± 7000

1.8 ± 0.7