Ahmed F., Ortega-Castro J., Frontera A. et al. · Dalton Transactions · 2021 · 270-278
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 calculations confirm that compounds 1-3 are semiconductors and the compounds may be candidates for optoelectronic devices.
Caveat: Experimental band gaps are reproduced from prior publications; the present paper's first-hand contribution is theoretical analysis.
main p.3 and p.7, article pp.272 and 276 · Electronic band gap measurement; Conclusions · Fig. 2 · Linked to 3 structured results
Other factors not studied here may also affect conductivity under illumination, including the metal/polymer electrode interface, electrode work function, carrier density and charge density of states.
main p.7, article p.276 · Measurement of optical parameters
For compound 3, TDDFT predicts a larger excited-state transition-energy reduction and Cu-ligand geometry changes, which the authors correlate with increased photoconductivity.
Caveat: Detailed excited-state geometry tables S1 and S2 were read from the SI; the authors also note interface and carrier-density factors were not studied.
main p.7, article p.276 · Measurement of optical parameters · Tables S1-S2 · Linked to 3 structured results
Computed optical conductivity and dielectric response indicate that photon absorption can increase photoconductivity.
Caveat: Optical conductivity spectra are graphical in Fig. 8 and no exact peak table is given in the main text.
main pp.6-7, article pp.275-276 · Measurement of optical parameters · Fig. 8 · Linked to 3 structured results
Compound 3 has the highest conductivity because Cu 3d orbitals and muconate 2p orbitals contribute to both valence and conduction band edges, helped by unpaired Cu(II) electrons.
Caveat: Conductivity is prior experimental evidence; orbital assignment is theoretical.
main p.6, article p.275 · Study of partial density of states (PDOS) · Figs. 3 and 6 · Linked to 3 structured results
Compound 1 conducts better than compound 2 because Cd(II) gives an extended metal-carboxylate chain and shorter interchain hydrogen-bonded O...O separation, strengthening through-space charge transport.
Caveat: Transport values are prior experimental data; SI Fig. S3 supplies the hydrogen-bonding view, while the O...O distances are also quoted in the main text.
main p.6, article p.275 · Study of partial density of states (PDOS) · Fig. S3 · Linked to 3 structured results
Names and aliases are kept exactly within the paper’s own identity model.
| Material | Composition | Structure context | Source |
|---|---|---|---|
| Compound 1, [Cd(adc)(4-phpy)2(H2O)2]n | [Cd(adc)(4-phpy)2(H2O)2]nCd(II) centres linked by acetylenedicarboxylate; Cd metal-carboxylate chain. · adc = acetylenedicarboxylate; 4-phpy = 4-phenylpyridine; coordinated water. | 1D · Model SystemPrimitive triclinic P-1 crystal structure; 1D chain-like coordination polymer used as a DFT model system. | main p.2, article p.271 · Introduction; Computational details · Fig. 1 |
| Compound 2, [Zn(adc)(4-phpy)2(H2O)2]n | [Zn(adc)(4-phpy)2(H2O)2]nZn(II) centres linked by acetylenedicarboxylate; Zn metal-carboxylate chain. · adc = acetylenedicarboxylate; 4-phpy = 4-phenylpyridine; coordinated water. | 1D · Model SystemC2/c monoclinic crystal structure; 1D chain-like coordination polymer used as a DFT model system. | main p.2, article p.271 · Introduction; Computational details · Fig. 1 |
| Compound 3, [{Cu2(muco)2(py)4}.4H2O.2EtOH]n | [{Cu2(muco)2(py)4}.4H2O.2EtOH]nCu(II) centres with 3d-orbital participation in valence and conduction bands. · muco = trans,trans-muconate; py = pyridine; water and ethanol guests/ligands noted as wat-et in PDOS. | 2D · Model SystemPrimitive triclinic P-1 crystal structure; 2D sheet-like coordination polymer used as a DFT model system. | main p.2, article p.271 · Introduction; Computational details · Fig. 1 |
Sample form, processing state and composition status define the context for measurements.
| Sample | Form and role | Processing and geometry | Source |
|---|---|---|---|
| Compound 1 DFT crystal modelresearch_0482__mat__compound_1_cd_adc_4phpy | Model · Model System · Model | Experimental crystal lattice used as DFT starting point; atomic positions optimised with fixed cell parameters.not_applicable · not_applicable | main p.2, article p.271 · Computational details |
| Compound 2 DFT crystal modelresearch_0482__mat__compound_2_zn_adc_4phpy | Model · Model System · Model | Experimental crystal lattice used as DFT starting point; atomic positions optimised with fixed cell parameters.not_applicable · not_applicable | main p.2, article p.271 · Computational details |
| Compound 3 DFT crystal modelresearch_0482__mat__compound_3_cu_muco_py | Model · Model System · Model | Experimental crystal lattice used as DFT starting point; atomic positions optimised with fixed cell parameters.not_applicable · not_applicable | main p.2, article p.271 · Computational details |