Yang L., He X., Dinca M. · Journal of the American Chemical Society · 2019 · 10475-10480
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.
The two tricopper complexes are molecular models for spin exchange interactions in conductive MOFs Cu3HOTP2 and Cu3HITP2.
Caveat: Parent frameworks are not newly synthesised or measured in this paper.
p001 / article p.10475 · Abstract
The paper does not report first-hand electrical conductivity, thermoelectric, porosity, BET surface area, or gas-sorption data for the complexes or parent MOFs.
Caveat: Conductivity and porosity are discussed only as motivation for the parent 2D conductive MOF class.
p001 / article p.10475 · Introduction
PXRD and elemental analysis support high purity of the molecular complexes and no crystalline impurity assignment to simple Cu compounds or Cu3HXTP2 MOFs.
Caveat: PXRD match is qualitative and affected by preferred orientation and solvent-loss peak shifts.
p010 / S10 · PXRD · Figure S7 · Linked to 2 structured results
Complex 1 contains a ligand-centred S = 1/2 radical and Cu2+ spins, giving an S = 1 ground state with weak antiferromagnetic coupling.
Caveat: Magnetisation curve also indicates intermolecular interactions.
p004 / article p.10478 · Results and Discussion · Figure 4 · Linked to 3 structured results
Complex 2 has only Cu2+-based S = 1/2 spins and lacks an HITP-based radical, consistent with a closed-shell HITP ligand assignment.
Caveat: Assignment relies on combined magnetometry and frozen-solution EPR.
p004 / article p.10478 · Results and Discussion · Figure S9 · Linked to 3 structured results
The targeted [(Me3tacnCu)3(HITP)]3+ species is unstable to disproportionation; the isolated complex is the more oxidised [(Me3tacnCu)3(HITP)]4+ salt.
Caveat: The authors infer instability from isolated product and irreversible reduction behaviour.
p002-p003 / article pp.10476-10477 · Results and Discussion · Scheme 1 · Linked to 1 structured result
The three HOTP redox centres in complex 1 are fully delocalised, giving a Robin-Day class III mixed-valent system.
Caveat: This is molecular electrochemical evidence, not direct MOF transport measurement.
p003 / article p.10477 · Results and Discussion · Figure 3 · Linked to 2 structured results
Names and aliases are kept exactly within the paper’s own identity model.
| Material | Composition | Structure context | Source |
|---|---|---|---|
| [(Me3tacnCu)3(HOTP)](BF4)3 (complex 1) | [(Me3tacnCu)3(HOTP)](BF4)3; crystal table empirical formula C45H69Cu3N9O6, 0.5(C2H4Cl2), 3(BF4)Trinuclear Cu complex capped by Me3tacn ligands · HOTP3- hexaoxytriphenylene bridge | 0D · Model SystemMolecular tricopper model for Cu3HOTP2; crystallises in triclinic P-1 and packs as dimers. | p001-p002 / article pp.10475-10476 · Results and Discussion · Scheme 1 |
| [(Me3tacnCu)3(HITP)](BF4)4 (complex 2) | [(Me3tacnCu)3(HITP)](BF4)4; crystal table empirical formula C45H75Cu3N15, 4(BF4), 2.25(O), CH4OTrinuclear Cu complex capped by Me3tacn ligands · HITP2- hexaiminotriphenylene bridge | 0D · Model SystemMolecular tricopper model for Cu3HITP2; crystallises in monoclinic P21/c and packs as dimers. | p002 / article p.10476 · Results and Discussion · Scheme 1 |
| copper hexaiminotriphenylene (Cu3HITP2)Browse family: Cu₃(HITP)₂ / Cu–HITP | Cu3HITP2Cu ions bridging hexaiminotriphenylene ligands in a 2D conductive MOF · HITP / hexaiminotriphenylene derived from 2,3,6,7,10,11-hexaaminotriphenylene | 2D · PristineLayered graphene-like honeycomb conductive MOF used as the parent target for complex 2. | p001 / article p.10475 · Abstract |
| copper hexaoxytriphenylene (Cu3HOTP2) | Cu3HOTP2Cu ions bridging hexaoxytriphenylene ligands in a 2D conductive MOF · HOTP / hexaoxytriphenylene derived from 2,3,6,7,10,11-hexahydroxytriphenylene | 2D · PristineLayered graphene-like honeycomb conductive MOF used as the parent electronic-interaction target for complex 1. | p001 / article p.10475 · Abstract and Introduction |
Sample form, processing state and composition status define the context for measurements.
| Sample | Form and role | Processing and geometry | Source |
|---|---|---|---|
| complex 1 CV solutionresearch_0148__mat__complex_1_hotp_tricopper | Unknown · Model System · Model | Measured in 0.1 M TBAPF6 propylene carbonate electrolyte under nitrogen.glassy carbon working electrode | p003 / article p.10477 · Results and Discussion · Figure 3 |
| DFT cationic fragment [(Me3tacnCu)3HOTP]3+research_0148__mat__complex_1_hotp_tricopper | Model · Model System · Model | Atomic coordinates from crystal structure optimised before spin-density calculation. | p002 / S2 · Computational details |
| complex 1 frozen methanol:toluene glassresearch_0148__mat__complex_1_hotp_tricopper | Unknown · Model System · Model | Frozen solution in 1:1 methanol:toluene glass for EPR. | p012 / S12 · EPR spectra · Figure S9 |
| microcrystalline sample of complex 1research_0148__mat__complex_1_hotp_tricopper | Powder · Model System · Model | Crystalline sample dried extensively under vacuum prior to magnetic and PXRD measurements.zero-background silicon plate for PXRD only · thin layer for PXRD | p010 / S10 · PXRD discussion · Figure S7 |
| dark blue needle-shaped crystals of complex 1research_0148__mat__complex_1_hotp_tricopper | Single Crystal · Model System · Model | Final product obtained by repeated recrystallisation at -30 C from 4:1 1,2-dichloroethane:methanol with t-butyl-methyl ether layering. | p001 / S1 · Synthesis of 1 |
| complex 2 CV solutionresearch_0148__mat__complex_2_hitp_tricopper | Unknown · Model System · Model | Measured in 0.1 M TBAPF6 propylene carbonate electrolyte under nitrogen.glassy carbon working electrode | p003 / article p.10477 · Results and Discussion · Figure 3 |
| DFT cationic fragment [(Me3tacnCu)3HITP]4+research_0148__mat__complex_2_hitp_tricopper | Model · Model System · Model | Atomic coordinates from crystal structure optimised before spin-density calculation. | p002 / S2 · Computational details |
| complex 2 frozen methanol:toluene glassresearch_0148__mat__complex_2_hitp_tricopper | Unknown · Model System · Model | Frozen solution in 1:1 methanol:toluene glass for EPR. | p012 / S12 · EPR spectra · Figure S9 |
| microcrystalline sample of complex 2research_0148__mat__complex_2_hitp_tricopper | Powder · Model System · Model | Crystalline sample dried extensively under vacuum prior to magnetic and PXRD measurements.zero-background silicon plate for PXRD only · thin layer for PXRD | p010 / S10 · PXRD discussion · Figure S7 |
| dark blue plate-shaped crystals of complex 2research_0148__mat__complex_2_hitp_tricopper | Single Crystal · Model System · Model | Final product obtained by repeated recrystallisation at -30 C by vapour diffusion of t-butyl-methyl ether into 4:1 1,2-dichloroethane:methanol solution. | p002 / S2 · Synthesis of 2 |
| contextual Cu3HITP2 parent frameworkresearch_0148__mat__cu3_hitp2_parent | Unknown · Paper Level Unspecified · Pristine Framework | No first-hand Cu3HITP2 sample is prepared in this paper; used as a parent framework context. | p001 / article p.10475 · Abstract |
| contextual Cu3HOTP2 parent frameworkresearch_0148__mat__cu3_hotp2_parent | Unknown · Paper Level Unspecified · Pristine Framework | No first-hand Cu3HOTP2 sample is prepared in this paper; used as a parent framework context. | p004 / article p.10478 · Results and Discussion |