Guo Z., Panda D.K., Gordillo M.A. et al. · ACS Applied Materials and Interfaces · 2017 · 32413-32417
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 paper forecasts improved electrical conductivity from band-gap lowering and charge delocalisation, but it does not report a direct electrical-conductivity or thermoelectric measurement.
Caveat: Conductive-MOF database users should treat this as band-gap/charge-transfer evidence rather than measured transport evidence.
p001 / article p.32413 · Abstract · Linked to 1 structured result
Activated DSNDI-based MOF-74 has a MOF-74 architecture with trigonal R3 symmetry and large hexagonal channels.
Caveat: Precise c parameter and atomic coordinates rely on DFT/CIF because high-angle experimental PXRD peaks were weak.
p002 / article p.32414 · Main text · Figure 2a · Linked to 6 structured results
TTF intercalation between electron-deficient DSNDI ligands produces donor/acceptor stacks and lowers the optical/electronic band gap by about 1 eV.
Caveat: Direct lattice expansion along c was not experimentally confirmed by PXRD; location of TTF between DSNDI ligands is supported by DFT plus CT/EPR/EDX evidence.
p003-p004 / article pp.32415-32416 · Main text · Figures 2b and 3b · Linked to 5 structured results
Partial charge transfer from TTF to DSNDI creates TTF radical cations and DSNDI radical anions, indicating electronic communication in the guest-loaded MOF.
Caveat: EPR is qualitative in the extracted data; no transport device measurement is reported.
p003 / article p.32415 · Main text · Figure S6 · Linked to 3 structured results
DSNDI-based MOF-74 is assigned as an n-type semiconductor because the conduction band is near the Fermi level and arises from electron-deficient DSNDI ligands.
Caveat: n-type assignment is computational/electronic-structure based; no Hall, Seebeck, or device transport measurement is reported.
p003 / article p.32415 · Main text · Figure 3a · Linked to 2 structured results
Names and aliases are kept exactly within the paper’s own identity model.
| Material | Composition | Structure context | Source |
|---|---|---|---|
| DSNDI ligand | C28H10N2O10, molecular mass calculated 538.42Molecular naphthalenediimide ligand with terminal salicylic acid groups | 0D · Model SystemMolecular electron-accepting reference and MOF linker precursor. | S-3 / render p003 · Preparation of DSNI ligand, the corresponding MOF-74, and TTF-doped MOF-74 |
| DSNDI-based MOF-74 / Zn-NDI-74 | Pristine formula from elemental-analysis model: Zn2(C28H10N2O10)(H2O)5(C3H7NO)1.5Zn(II) nodes from Zn(NO3)2.6H2O · DSNDI, an electron-deficient naphthalenediimide ligand bearing two salicylic acid groups | 3D · PristineMOF-74 topology; trigonal R3 space group; hexagonal channels with stacked DSNDI ligands along the walls. | p002 / article p.32414 · Main text · Figure 1, Figure 2a |
| IRMOF-74-IV analogue computational comparator | Not specifiedNot specified in this paper · Non-electroactive tetraphenyl ligand with two terminal salicylate groups | 3D · Model SystemMOF-74 analogue used as an in silico comparator with a ligand length matching DSNDI. | p003 / article p.32415 · Computational discussion |
| Tetrathiafulvalene guest | C6H4S4Molecular electron-rich TTF donor guest | 0D · Model SystemMolecular donor guest used for charge-transfer intercalation and as a reference. | p002-p003 / article pp.32414-32415 · Main text · Figure 2b and Figure S5 citation |
| TTF-doped DSNDI-based MOF-74 | Elemental-analysis model: Zn2(C28H10N2O10)(H2O)5.(C6H4S4)0.2Zn(II) nodes from the DSNDI-based MOF-74 framework · DSNDI linkers with intercalated tetrathiafulvalene (TTF) guest molecules | 3D · PristineGuest-loaded MOF-74 framework retained after TTF infiltration; DFT model places TTF between DSNDI ligands to form TTF/NDI stacks. | p003-p004 / article pp.32415-32416 · Main text · Figure 3b, Figure S8 citation |
Sample form, processing state and composition status define the context for measurements.
| Sample | Form and role | Processing and geometry | Source |
|---|---|---|---|
| Activated DSNDI-based MOF-74 powderresearch_0182__mat__dsndi_mof74 | Powder · Pristine Control · Pristine Framework | Yellow microcrystalline solid; solvent exchanged with DMF and MeOH, then activated under dynamic vacuum. | S-3 / render p003 · DSNDI-based MOF-74 |
| DSNDI ligand referenceresearch_0182__mat__dsndi_ligand | Unknown · Model System · Model | Molecular linker reference used for optical, NMR, FT-IR, MS, and CV measurements. | p002-p003 / article pp.32414-32415 · Main text · Figure 2b and Figure S5 citation |
| DFT model of DSNDI-based MOF-74research_0182__mat__dsndi_mof74 | Model · Model System · Model | Periodic primitive-cell model optimised by DFT/PBE and evaluated with HSE06 single-point calculations. | S-3 / render p003 · Density Functional Theory Calculations |
| IRMOF-74-IV computational comparatorresearch_0182__mat__irmof74_iv_model | Model · Model System · Model | Previously reported IRMOF-74-IV analogue used as a DFT comparator. | p003 / article p.32415 · Computational discussion |
| TTF guest referenceresearch_0182__mat__ttf_guest | Unknown · Model System · Model | Molecular guest reference used for UV-vis-NIR and CV measurements. | p003 / article p.32415 · Main text · Figure S5 citation |
| DFT model of TTF-doped DSNDI-based MOF-74research_0182__mat__ttf_loaded_dsndi_mof74 | Model · Model System · Model | Periodic DFT model with TTF guests intercalated between DSNDI ligands. | p003-p004 / article pp.32415-32416 · Computational studies · Figure 3b |
| TTF-doped DSNDI-based MOF-74 powderresearch_0182__mat__ttf_loaded_dsndi_mof74 | Powder · Target Sample · Guest Loaded | Activated DSNDI-based MOF-74 immersed in TTF/MeOH solution in the dark, washed with MeOH, and vacuum dried. | S-3 / render p003 · TTF-doped MOF-74 |