Dithiazolodithiazolyl Radicals: Substituent Effects on Solid State Structures and Properties
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Bibliographic record
Abstract
A general synthetic route to the pyridine-bridged dithiazolodithiazolyl framework R 2 BPR 1, involving N-alkylation of a 4-substituted 2,6-dichloropyridine, followed by amination and double Herz cyclization with S 2 Cl 2, has been developed. The radicals R 2 BPMe (R 2 = Me, Ph) have been prepared and characterized by EPR spectroscopy and cyclic voltammetry. Their crystal structures have been determined by X-ray crystallography. Both structures consist of undimerized slipped radical π-stacks. Lateral interactions in MeBPMe (space group P 2 1 / c ) generate chainlike arrays with radicals linked by inversion centers; there are no close interchain S−S contacts. By contrast, in PhBPMe (space group P 3 1 21) the radical π-stacks are nested about 3 1 axes, so as to produce an extensive 2-dimensional network of intermolecular S−S interactions. Variable-temperature magnetic susceptibility measurements reveal that MeBPMe is essentially paramagnetic, whereas PhBPMe displays strong antiferromagnetic coupling. A value of J = −149 cm - 1 has been estimated by using a Bonner−Fisher anti-ferromagnetic chain model. Pressed pellet conductivity measurements indicate values of σ RT ≈ 10 - 5 S cm - 1 for both R 2 BPMe compounds (R 2 = Me, Ph), suggesting Mott insulator ground states. The structural results and transport properties are discussed in the light of extended Hückel theory band structure calculations.
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Full frame distilled prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.
Codex and Gemma teacher scores by category
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.001 | 0.000 |
Machine scores (provisional)
The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.
Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
score_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from it