Measurement evidence
Structural Control of Photoconductivity in a Flexible Titanium-Organic Framework · Chinchilla-Garzon C., Galbiati M., Misturini A. et al. · Advanced Materials · 2025 · 2412045
Reported values remain attached to the sample, method, conditions, extraction quality and source location that produced them.
MUV-35 computational model · Model
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| DFT band gap, closed phase | 1.7 eV | — | — | Text Rounded Reported | 31 · S.6.3 · Figure S24 |
| DFT band gap, open phase | 2.0 eV | — | — | Text Rounded Reported | 31 · S.6.3 · Figure S24 |
| HOCO/LUCO localisation | HOCO and LUCO located simultaneously in the organic linker; minor Mn in HOCO and Ti in LUCO | — | — | Text Qualitative | 12 · Photoinduced conductivity · Figure 5a |
MUV-35 computational model · Model
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| framework deformation energy penalty | 23.15 kJ mol-1 | — | — | Text Exact Reported | 10 · Theoretical description |
| DMF loading range in folding MD frames | 90, 85, 75, 55 and 35 DMF molecules | — | — | Caption Exact Reported | 9 · Figure 4 caption · Figure 4a |
| MD interframework pi-pi stabilisation | -341.8 kJ mol-1 | — | — | Text Exact Reported | 10 · Theoretical description · Figure 4c |
| MD average volume error for closed phase | -5.3% | — | — | SI Table Exact Reported | 26 · S.5.3 · Table S6 |
| pGFN-FF entropy change o to c | ΔS(o→c) = -1.5 J mol-1 K-1 | — | — | Text Exact Reported | 23 · S.5.1 · Eq. S6 |
| pGFN-FF -TΔS contribution | -TΔS = +0.44 kJ mol-1 | — | — | Text Exact Reported | 23 · S.5.1 · Eq. S7 |
| pGFN-FF Helmholtz free-energy difference o to c | ΔF(o→c) = -303.6 kJ mol-1 per unit cell at 300 K | — | — | Text Exact Reported | 8 · Theoretical description |
| single-point framework energy difference | ΔEF = -295.6 kJ mol-1 | — | — | Text Exact Reported | 10 · Theoretical description |