Tkachov R., Stepien L., Grafe R. et al. · Polymer Chemistry · 2018 · 4543-4555
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.
HCl vapour treatment can increase power factor by decreasing conductivity and increasing Seebeck magnitude, especially for poly[Ni-tto].
Caveat: Exact vapour exposure concentration/time were not specified.
10 · Conclusions · Linked to 3 structured results
P3 poly[Ni-tto] has the best first-hand thermoelectric performance in this study, with higher conductivity, more negative Seebeck values and higher power factor than the TPD-derived samples.
Caveat: Sun et al. literature values are discussed but are not first-hand data in this extraction.
5 · Polymerization III · Table 3 · Linked to 4 structured results
Poly[Ni-tto] prepared from K2tto avoids severe sulphur oxidation seen in P1, which likely helps preserve regular structure and conductivity.
Caveat: Based on XPS assignment of oxidized sulphur components.
7 · XPS analysis · Fig. 4 · Linked to 2 structured results
MD and packing models suggest P3 keeps structured close contacts and shorter Ni-Ni distances, supporting efficient electrical conductivity.
Caveat: Packing predictions are simplified and acknowledge disorder/amorphousness limitations.
6 · Comparison of P3 and P1 · Linked to 3 structured results
Using the true monomer K2tto avoids the poorly controlled TPD methanolysis/oxidation sequence and gives a simpler, more reproducible route to poly[Ni-tto].
Caveat: K2tto synthesis itself is cited to previous work, not reproduced here.
10 · Conclusions · Linked to 3 structured results
Higher potassium-cation content in poly[Kx(Ni-ett)] is proposed to reduce conductivity by acting as electron traps near Ni centres.
Caveat: Mechanistic interpretation depends on computational models and not direct carrier trapping measurements.
7 · Comparison of P3 and P1 · Linked to 4 structured results
Charge transport in poly[Ni-tto] is proposed to occur by electron hopping between Ni centres rather than primarily through the pi-conjugated backbone.
Caveat: Authors state more investigations are needed to fully establish the mechanism.
9 · UV-vis-near IR spectroscopy · Linked to 3 structured results
Names and aliases are kept exactly within the paper’s own identity model.
| Material | Composition | Structure context | Source |
|---|---|---|---|
| DFT/MD model systems of poly[Kx(Ni-ett)] oligomers | (KxNi-ett)3 or (KxNi-ett)4 models with K+ counterionsNi(II) coordinated with four S atoms per model unit. · ethenetetrathiolate-derived dithiolene ligands | 1D · Model SystemDFT-optimised electrically neutral complexes and packing/MD models for P1. | 11 · Simulation techniques · Fig. 8 |
| Ni(dmid)2 model complex | Ni(dmid)2(2-)Nickel bis-dmid complex · dmid2- ligand from TPD methanolysis | 0D · Model SystemMolecular TD-DFT reference complex for electronic transitions. | 16 · Simulation Data · Fig. SB9 |
| DFT/MD model systems of poly[Ni-tto] oligomers and dianions | (Ni-tto)n, (Ni-tto)n2- and ion-pairs with K+; n = 1-4Ni(II) coordinated with four S atoms per unit in model oligomers. · tetrathiooxalate-derived dithiolene ligands | 1D · Model SystemIsolated symmetrical DFT models plus packing-predicted and MD-simulated supercells. | 11 · Simulation techniques · Fig. 8 |
| poly[Kx(Ni-ett)] potassium nickel ethenetetrathiolate coordination polymer | poly[Kx(Ni-ett)]; P1 composition close to poly[K0.3(Ni-ett)], P2 close to poly[K0.82(Ni-ett)]Ni2+ centres coordinated by four sulphur atoms in square-planar nickel-dithiolene units. · ethenetetrathiolate/ett-derived sulphur-rich dithiolene backbone generated from TPD/dmid intermediates | 1D · PristineCoordination polymer chains; predicted P1 unit cell orthorhombic Pna21 with pi-stacked and herringbone packing elements. | 1 · Abstract |
| poly[Ni-tto] nickel polytetrathiooxalate coordination polymer | poly[Ni-tto]; ideal repeat approximated as nickel tetrathiooxalate, experimentally P3 contains low K attributed to chain endsNi2+ centres coordinated by tetrathiooxalate sulphur donor atoms. · tetrathiooxalate (tto2-) from potassium tetrathiooxalate K2tto | 1D · PristineCoordination polymer chains; predicted P3 unit cell orthorhombic Pna21 with close Ni-Ni contacts and stable pi-stacked/herringbone packing. | 1 · Abstract |
Sample form, processing state and composition status define the context for measurements.
| Sample | Form and role | Processing and geometry | Source |
|---|---|---|---|
| Ni(dmid)2(2-) TD-DFT modelresearch_0602__mat__mat_ni_dmid_model | Model · Model System · Model | TD-DFT reference model in NMF. | 16 · Simulation Data · Fig. SB9 |
| poly[Kx(Ni-ett)] DFT/MD modelresearch_0602__mat__mat_kx_ni_ett_model | Model · Model System · Model | DFT, packing prediction and NVT-MD model system. | 11 · Simulation techniques · Fig. 8 |
| poly[Ni-tto] DFT/MD modelresearch_0602__mat__mat_ni_tto_model | Model · Model System · Model | DFT, TD-DFT, packing prediction and NVT-MD model system. | 11 · Simulation techniques · Fig. 8 |
| P1 poly[Kx(Ni-ett)]research_0602__mat__mat_poly_kx_ni_ett | Pellet · Pristine Control · Pristine Framework | Compressed pellet; MeOH:NMF route, air-exposed workup. | 4 · Polymerization I · Table 1 |
| poly[Kx(Ni-ett)] exposed to HCl vapoursresearch_0602__mat__mat_poly_kx_ni_ett | Pellet · Target Sample · Doped | Pressed pellet exposed to HCl vapours under oxygen-free treatment context. | 9 · UV-vis-near IR spectroscopy · Table 4 |
| poly[Kx(Ni-ett)] exposed to hydrazine vapoursresearch_0602__mat__mat_poly_kx_ni_ett | Pellet · Target Sample · Doped | Pressed pellet exposed to hydrazine vapours under oxygen-free treatment context. | 9 · UV-vis-near IR spectroscopy · Table 4 |
| P1methanol poly[Kx(Ni-ett)]research_0602__mat__mat_poly_kx_ni_ett | Pellet · Pristine Control · Pristine Framework | Compressed pellet; prepared in MeOH route with air exposure. | 3 · Polymerization I |
| P2 strongly charged poly[Kx(Ni-ett)]research_0602__mat__mat_poly_kx_ni_ett | Pellet · Pristine Control · Pristine Framework | As-synthesised under oxygen-free, low-temperature conditions. | 4 · Polymerization II |
| P2-ox post-polymerisation oxidised poly[Kx(Ni-ett)]research_0602__mat__mat_poly_kx_ni_ett | Pellet · Target Sample · Doped | P2 after washing with water in open atmosphere; post-polymerisation oxidised. | 4 · Polymerization II |
| P3 poly[Ni-tto]research_0602__mat__mat_poly_ni_tto | Pellet · Target Sample · Pristine Framework | Compressed pellet; direct K2tto/NiCl2 room-temperature product. | 5 · Polymerization III · Table 3 |
| P3 annealed poly[Ni-tto]research_0602__mat__mat_poly_ni_tto | Pellet · Target Sample · Pristine Framework | P3 compressed pellet annealed 1 h at 110 C before temperature-dependent transport. | 6 · Thermoelectric properties · Fig. SA4 |
| poly[Ni-tto] exposed to HCl vapoursresearch_0602__mat__mat_poly_ni_tto | Pellet · Target Sample · Doped | Pressed pellet exposed to HCl vapours under oxygen-free treatment context. | 9 · UV-vis-near IR spectroscopy · Table 4 |
| poly[Ni-tto] exposed to hydrazine vapoursresearch_0602__mat__mat_poly_ni_tto | Pellet · Target Sample · Doped | Pressed pellet exposed to hydrazine vapours under oxygen-free treatment context. | 9 · UV-vis-near IR spectroscopy · Table 4 |