Table 4.

Rate constants obtained from the simulation of the time trace of 3a* (460 nm) in the presence of varying amounts of 1-octene at −40 °C.

Rate constants	Best fit	Lower bounda	Upper bounda	Experimentally measured	ref
k1 (M−1 s−1)	7.6	5.5	14	12 for (PyNMe3)FeII at −35 °C 35 for (BPMEN)FeII at 20 °C 82 for (S,S-PDP)FeII at 20 °C	54 48 48
k−1 (s−1)	0	0	0	0
k2 (M−1 s−1)	640	507	800
k−2 (s−1)	0	0	0.1
k3 (M−1 s−1)	11	9	920
k−3 (s−1)	0	0	0.1
k4 (s−1)	0.137	0.128	0.16	0.28 for 2a
k−4 (s−1)	0	0	0.0090	0
k5 (s−1)	0.057	0.050	0.058
k−5 (s−1)	0.016	0.015	0.017	0.01 for 3a*
k6 (s−1)	0.047	0.045	0.047
k−6 (s−1)	0.0	0.0	0.0	0
k7 (s−1)	0.28	0.27	0.29
k−7 (s−1)	0.45	0.41	0.52
k8 (M−1 s−1)	0.77	0.70	0.92	0.032 at −85 °C (~ 0.77 at −40 °C)b
k−8 (s−1)	0.0	0.0	0.0
k9 (s−1)	0.012	0.0090	0.015
k−9 (s−1)	0.0	0.0	0.00060

^aThe lower and upper bounds for each rate constant depict the ranges in which each fitted parameter can vary independently while still allowing an acceptably good fit. Note that the rate constant k₃ is not constrained by the data as a large variation in its value can fit the available data.

^bThis extrapolation was made, assuming a 2-fold acceleration in the rate constant for every 10-degree rise in temperature.