Noh H.-J., Cline E., Pennington D.L. et al. · Journal of the American Chemical Society · 2025 · 8240-8249
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.
CuPc-O-Cu has the highest room-temperature conductivity because it combines the shortest interlayer distance, mixed-valence Cu+/Cu2+ linkage and the narrowest optical band gap.
Caveat: Conductivity is measured on pressed pellets, so absolute values may be affected by crystallite packing and contacts.
main p.8 · Results and Discussion · Figures 2-4 · Linked to 5 structured results
The identity and d-electron count of the Ni, Cu and Zn linking metal nodes drive different interlayer stacking configurations in CuPc-O-M MOFs.
Caveat: Causal interpretation is supported by DFT and structural data but not by direct observation of every intermediate coordination state.
main p.9 · Results and Discussion · Figure 5 · Linked to 4 structured results
Optimised solvent, base and acetate conditions produced highly crystalline CuPc-O-M powders, enabling improved structure-property measurements.
Caveat: Optimisation comparisons are based on PXRD patterns shown in SI figures rather than quantified crystallinity metrics for every screening condition.
SI p.11-20 · Section S2 Synthetic procedures · Tables S1-S3; Figures S4-S6 · Linked to 3 structured results
Charge transport in the CuPc-O-M series is dominated by interlayer through-space pi-stacking rather than in-plane through-bond transport.
Caveat: Measured pellet conductivities also include interparticle grain-boundary effects, as the authors note for activation energies.
main p.8-10 · Results and Discussion; Conclusions · Figure 5 · Linked to 4 structured results
CuPc-O-Zn shows lower conductivity and a wider optical band gap because its inclined interlayer stacking reduces orbital overlap in the stacking direction.
Caveat: Zn also has larger crystal domains, which affects activation energy in the opposite direction for pellet measurements.
main p.9 · Results and Discussion · Figure 5d · Linked to 5 structured results
The lower activation energy of CuPc-O-Zn is attributed to larger crystal domains causing less thermally activated hopping across grain boundaries in pressed pellets.
Caveat: This is an interpretation of pellet transport rather than a direct single-crystal measurement.
main p.8 · Results and Discussion · Figure 4 · Linked to 4 structured results
Names and aliases are kept exactly within the paper’s own identity model.
| Material | Composition | Structure context | Source |
|---|---|---|---|
| CuPc-O-Cu | (CuPc)Cu2, approximate elemental-analysis basisCopper phthalocyanine core linked by Cu bis(dioxolene) nodes; XPS indicates mixed-valence Cu+/Cu2+ linkage · Deprotonated octahydroxyl copper phthalocyanine (CuPc-O8) | 2D · PristineHighly crystalline layered 2D MOF with eclipsed AA interlayer stacking; Pawley-refined P4/mmm, a=b=17.508 A, c=3.16 A. | main p.4 · Results and Discussion · Figures 1,2; Figure S8 |
| CuPc-O-Ni | (CuPc)Ni2, approximate elemental-analysis basisCopper phthalocyanine core linked by Ni2+ bis(dioxolene) nodes · Deprotonated octahydroxyl copper phthalocyanine (CuPc-O8) | 2D · PristineHighly crystalline layered 2D MOF with eclipsed AA interlayer stacking; Pawley-refined P4/mmm, a=b=17.661 A, c=3.25 A. | main p.3-4 · Results and Discussion · Figures 1,2; Figure S7 |
| CuPc-O-Zn | (CuPc)Zn2, approximate elemental-analysis basisCopper phthalocyanine core linked by Zn2+ bis(dioxolene) nodes; possible axial H2O coordination to Zn · Deprotonated octahydroxyl copper phthalocyanine (CuPc-O8) | 2D · PristineHighly crystalline layered 2D MOF with inclined AA interlayer stacking; Pawley-refined a=b=17.518 A, c=3.24 A, alpha=beta=84 deg, gamma=90 deg. | main p.3-5 · Results and Discussion · Figures 1,2; Figure S9 |
| (2,3,9,10,16,17,23,24-octahydroxyphthalocyanine)copper(II), CuPc(OH)8 | C32H16CuN8O8Molecular Cu(II) centre in copper phthalocyanine; no extended MOF node · Octahydroxyl copper phthalocyanine ligand precursor | 0D · PristineMolecular phthalocyanine precursor and conductivity control, not a framework. | SI p.9-10 · Section S2 Synthetic procedures · Scheme S1 |
Sample form, processing state and composition status define the context for measurements.
| Sample | Form and role | Processing and geometry | Source |
|---|---|---|---|
| CuPc-O-Cu DFT model systemresearch_0014__mat__cupc_o_cu | Model · Model System · Model | Periodic framework model for DFT/HSEsol band structure calculations and +/-0.15 A interlayer-spacing perturbation. | main p.8 · Results and Discussion · Figure 5c |
| CuPc-O-Cu pressed pelletresearch_0014__mat__cupc_o_cu | Pellet · Target Sample · Pristine Framework | 25-30 mg powder pressed in 6 x 6 mm dry pellet die for 10 min at approximately 800 psi; three synthetic batches measured.carbon-paste/gold-wire four-contact probe fixture · 390-450 um pellet thickness range for pelletized samples | SI p.43 · Section S15 Measurements of electrical conductivity · Figure S28; Figure S29 |
| CuPc-O-Cu black powderresearch_0014__mat__cupc_o_cu | Powder · Target Sample · Pristine Framework | Optimised N.O. 1 product washed with DMF, water, methanol and acetone; dried at 50 deg C under vacuum for 12 h. | SI p.15 · Section S2 Synthetic procedures · Table S2 |
| CuPc-O-Ni DFT model systemresearch_0014__mat__cupc_o_ni | Model · Model System · Model | Periodic framework model for DFT/HSEsol band structure calculations. | SI p.47 · Section S16 Density Functional Theory |
| CuPc-O-Ni pressed pelletresearch_0014__mat__cupc_o_ni | Pellet · Target Sample · Pristine Framework | 25-30 mg powder pressed in 6 x 6 mm dry pellet die for 10 min at approximately 800 psi; three synthetic batches measured.carbon-paste/gold-wire four-contact probe fixture · 390-450 um pellet thickness range for pelletized samples | SI p.43 · Section S15 Measurements of electrical conductivity · Figure S28; Figure S29 |
| CuPc-O-Ni black powderresearch_0014__mat__cupc_o_ni | Powder · Target Sample · Pristine Framework | Optimised N.O. 1 product washed with DMF, water, methanol and acetone; dried at 50 deg C under vacuum for 12 h. | SI p.11 · Section S2 Synthetic procedures · Table S1 |
| CuPc-O-Zn DFT model systemresearch_0014__mat__cupc_o_zn | Model · Model System · Model | Periodic inclined-stacking framework model for DFT/HSEsol band structure calculations. | main p.9 · Results and Discussion · Figure 5d |
| CuPc-O-Zn pressed pelletresearch_0014__mat__cupc_o_zn | Pellet · Target Sample · Pristine Framework | 25-30 mg powder pressed in 6 x 6 mm dry pellet die for 10 min at approximately 800 psi; three synthetic batches measured.carbon-paste/gold-wire four-contact probe fixture · 390-450 um pellet thickness range for pelletized samples | SI p.43 · Section S15 Measurements of electrical conductivity · Figure S28; Figure S29 |
| CuPc-O-Zn black powderresearch_0014__mat__cupc_o_zn | Powder · Target Sample · Pristine Framework | Optimised N.O. 1 product washed with DMF, water, methanol and acetone; dried at 50 deg C under vacuum for 12 h. | SI p.18 · Section S2 Synthetic procedures · Table S3 |
| CuPc(OH)8 pressed pelletresearch_0014__mat__cupc_oh8 | Pellet · Pristine Control · Unknown | 25-30 mg powder pressed in 6 x 6 mm dry pellet die for 10 min at approximately 800 psi.carbon-paste/gold-wire four-contact probe fixture · 390-450 um pellet thickness range for pelletized samples | SI p.43 · Section S15 Measurements of electrical conductivity · Figure S28; Table S8 |
| CuPc(OH)8 monomer powderresearch_0014__mat__cupc_oh8 | Powder · Pristine Control · Unknown | Greenish precursor powder dried at 50 deg C under reduced pressure; also pelletised for conductivity comparison. | SI p.10 · Section S2 Synthetic procedures · Scheme S1 |