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. 2021 Jul 30;125(31):8742–8756. doi: 10.1021/acs.jpcb.1c03978

Table 1. Comparison of the Parameters of the Equilibria “P+BA” ↔ “(P+HA)1a and P+BA ↔ P+HA [within the Compartment “(P+HA)1”] for the Samples under Study.

RC [“(P+HA)1”]/[“P+BA”] = τ83b [“P+BA”]relc [%] [“P+HA”]relc [%] ΔGd [mV] [P+BA]rele [%] [P+HA]rele [%] ΔG1f [mV]
WT 63 1.6 98.4 104 2.8 97.8 88
AMW         5 95 74
ELL 2.4 29 71 22 30 70 21
ELL/AMW 7.3 12 88 50 14 86 45
a

“P+BA” and “(P+HA)1” denote the initial and secondary charge-separated states, respectively, both composed of unresolved virtual pure states P+BA and P+HA.

b

Parameters [“P+BA”] and [“(P+HA)1”] are the equilibrium concentrations of the respective states included in the target analysis in Figure 5; τ3 and τ8 are lifetimes defined in scheme A in Figure 5.

c

Parameters [“P+BA”]rel and [“P+HA”]rel are the relative populations of the states “P+BA” and “(P+HA)1” that are in equilibrium with one another.

d

ΔG is the absolute value of the free energy gap between the states “(P+HA)1” and “P+BA”, estimated from eq 3.

e

Parameters [P+BA]rel and [P+HA]rel are the relative populations of the states P+BA and P+HA that are in equilibrium with one another within the state “(P+HA)1” [or P+(BAHA)1].

f

ΔG1 is the absolute value of the free energy gap between the states P+BA and P+HA that contribute to the state “(P+HA)1”, as estimated from eq S5.