Electronic-coupling analysis from prior Patwardan and Schatz computations; Marcus-type redox hopping model
NU-1000 TPPy linker-pair coupling model · Model
Linker-pair electronic coupling energies t1, t2 and t3 used to rationalise directional redox-hopping anisotropy.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| Electronic coupling energy t1 | t1 about 0.00272 eV | — | — | Visual Estimate Rounded Reported | 2 · Figure 2 · Figure 2 |
| Electronic coupling energy t2 | t2 about 0.00003 eV | — | — | Visual Estimate Rounded Reported | 2 · Figure 2 · Figure 2 |
| Electronic coupling energy t3 | t3 about 0.00260 eV | — | — | Visual Estimate Rounded Reported | 2 · Figure 2 · Figure 2 |
| Predicted Dhopping(c)/Dhopping(a,b) ratio from coupling model | about 3000 | — | — | Text Approximate | 8-9 · Comparison of theoretical and experimental Dhopping ratio · Figure S6 |