Haldar R., Kozlowska M., Ganschow M. et al. · Chemical Science · 2021 · 4477-4483
Open a family to keep every result attached to its sample, method and conditions.
Paraphrased for this database from the authors’ stated interpretations — never quoted verbatim — and kept separate from reported measurements.
MOF-based assembly enables structural engineering of columnar organic semiconductor arrays while potentially decoupling electronic stacking from mechanical linker fluctuations.
Caveat: The present experimental mobility remains much lower than static computational mobilities; authors propose future linker stiffening.
5 · Conclusions · Linked to 3 structured results
Zn-Pn is assigned as a SURMOF-2/MOF-2 type framework containing quasi-1D stacked pentacene rows along [001] parallel to the substrate.
Caveat: Framework assignment combines experimental XRD with predicted/optimised structure.
3 · Results and discussion · Fig. 1 · Linked to 3 structured results
The large rotational/dynamical fluctuations of pentacene linkers in Zn-Pn suppress band-like delocalisation and lower mobility relative to static predictions and pentacene crystal.
Caveat: Mechanistic support relies on computation and comparison to pentacene crystal model.
4-5 · Results and discussion; Conclusions · Fig. 4; Table S4 · Linked to 4 structured results
Zn-Pn charge transport lies at the borderline between localised hopping and delocalised band-like transport, with charge delocalised over about two pentacene linkers.
Caveat: The delocalisation length is computational, while room-temperature experimental transport is hopping-like.
4-5 · Results and discussion; Conclusions · Table S4 · Linked to 3 structured results
Temperature-dependent FP-TRMC indicates thermally activated, hopping-like hole transport in Zn-Pn with approximately 64 meV activation energy.
Caveat: Primary mobility is photogenerated/electrodeless and represents a film-averaged value.
4 · Results and discussion · Fig. 3 · Linked to 3 structured results
Names and aliases are kept exactly within the paper’s own identity model.
| Material | Composition | Structure context | Source |
|---|---|---|---|
| Pentacene crystal | Not specifiednone · pentacene | 0D · Model Systempristine pentacene crystal model/control | 4 · Results and discussion · Fig. S14 and S15 referenced |
| Pentacene linker 1 | C36H22O4none · 6,13-bis(4-carboxyphenyl)pentacene | 0D · Model Systemditopic pentacene linker precursor | 5 · Synthesis of 1 (Pentacene linker) · Fig. S1 |
| Zn-Pn SURMOF-2 | C72H40O8Zn2 simulated unit cellZn-oxo/Zn2+ carboxylate nodes derived from zinc acetate · 6,13-bis(4-carboxyphenyl)pentacene (pentacene linker 1) | 3D · PristineMOF-2/SURMOF-2 type structure with quasi-1D stacked pentacene cores along [001] | 2-3 · Results and discussion · Scheme 1; Fig. 1 |
Sample form, processing state and composition status define the context for measurements.
| Sample | Form and role | Processing and geometry | Source |
|---|---|---|---|
| Pentacene crystal modelresearch_0675__mat__pentacene_crystal | Model · Model System · Model | QM/MM molecular dynamics comparison model | 25 · Zn-Pn conduction · Table S4 |
| Pn-linker in ethanolresearch_0675__mat__pentacene_linker1 | Unknown · Pristine Control · Unknown | 20 microM solvated linker in ethanol | 3 · Results and discussion · Fig. 2 |
| Optimized Zn-Pn SURMOF-2 modelresearch_0675__mat__zn_pn_surmof2 | Model · Model System · Model | periodic and cluster computational model | 12 · Optimization of the Zn-Pn SURMOF-2 structure · Fig. S2 |
| Zn-Pn SURMOF-2 thin filmresearch_0675__mat__zn_pn_surmof2 | Thin Film · Target Sample · Pristine Framework | layer-by-layer spin-coated monolithic SURMOF filmfunctionalized silicon and quartz substrates · variable; controlled by number of deposition cycles, exact cycles/thickness not reported | 10 · Synthesis of Zn-Pn |