Measurement evidence
Does the Mode of Metal-Organic Framework/Electrode Adhesion Determine Rates for Redox-Hopping-Based Charge Transport within Thin-Film Metal-Organic Frameworks? · Duan J., Goswami S., Patwardhan S. et al. · Journal of Physical Chemistry C · 2022 · 4601-4611
Reported values remain attached to the sample, method, conditions, extraction quality and source location that produced them.
MOF-525 linker-pair computational model · Model
Pairs of linkers extracted from MOF-525 crystal structure; reorganisation energies and transfer integrals calculated
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| DFT method | B3LYP/TZP in ADF | — | — | Text Qualitative | 3 · Calculation Methods |
MOF-525 linker-pair computational model · Model
Includes hopping-rate equation, conductivity-to-D(EIS) conversion, transfer integrals, reorganisation energies and model transfer rates
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| charge transfer integral at 180 deg, electron | 0.00025 eV | — | — | SI Table Exact Reported | 6 · Charge transfer integral comparison |
| charge transfer integral at 180 deg, hole | 0.00003 eV | — | — | SI Table Exact Reported | 6 · Charge transfer integral comparison |
| charge transfer integral at 90 deg, electron | 0.0016 eV | — | — | SI Table Exact Reported | 6 · Charge transfer integral comparison |
| charge transfer integral at 90 deg, hole | 0.0008 eV | — | — | SI Table Exact Reported | 6 · Charge transfer integral comparison |
| charge transfer integral, electron transfer narrative | 0.016 eV | — | — | Text Exact Reported | 6 · Calculation details |
| charge transfer integral, hole transfer narrative | 0.0008 eV | — | — | Text Exact Reported | 6 · Calculation details |
| hole transfer-rate difference from transfer integrals | 700x difference | — | — | Text Exact Reported | 6 · Charge transfer integral comparison |
| phenyl-porphyrin dihedral inside MOF | 47-48 deg | — | — | Text Range | 6 · Calculation details |
| phenyl-porphyrin dihedral in solution | 70-71 deg | — | — | Text Range | 6 · Calculation details |
| MOF-525 linker distortion energy penalty per anchoring group | 3.5 kcal/mol | — | — | Text Exact Reported | 6 · Calculation details |
| MOF-525 linker distortion energy penalty | 14 kcal/mol | — | — | Text Exact Reported | 6 · Calculation details |
| internal reorganisation energy, free linker | 0.13 eV | — | — | Text Exact Reported | 6 · Internal reorganization energy comparison |
| internal reorganisation energy, linker in MOF | 0.15 eV | — | — | Text Exact Reported | 7 · Internal reorganization energy comparison |
| RDA distance, 180 deg neighbour | 1.89 nm | — | — | Text Exact Reported | 7 · Solvent reorganization energy comparison |
| RDA distance, 90 deg neighbour | 1.36 nm | — | — | Text Exact Reported | 7 · Solvent reorganization energy comparison |
| solvent reorganisation energy, 180 deg neighbour | 0.54 eV | — | — | Text Exact Reported | 7 · Solvent reorganization energy comparison |
| solvent reorganisation energy, 90 deg neighbour | 0.47 eV | — | — | Text Exact Reported | 7 · Solvent reorganization energy comparison |
| computed transfer rate, 180 deg neighbour | 2 x 10^6 s^-1 | — | — | Text Rounded Reported | 7 · The transfer rates comparison |
| computed transfer rate, 90 deg neighbour | 2 x 10^9 s^-1 | — | — | Text Rounded Reported | 7 · The transfer rates comparison |
| computed transfer-rate ratio | factor of 1000 | — | — | Text Rounded Reported | 7 · The transfer rates comparison |