[TDNQ][CoCp*<sub>2</sub>] and [TDNQ]<sub>3</sub>[CoCp<sub>2</sub>]<sub>2</sub>; Radical Anions of a 1,2,5-Thiadiazolo-naphthoquinone
Bibliographic record
Abstract
The first crystal structure of a quinone[1,2,5]thiadiazole radical anion is presented. Reduction of naphtha[2,3- c ][1,2,5]thiadiazole-4,9-dione (TDNQ) with outersphere electron transfer agents, decamethylcobaltocene (CoCp* 2 ) and cobaltocene (CoCp 2 ), by slow mixing of solutions, generates two species: [TDNQ][CoCp* 2 ] and [TDNQ] 3 [CoCp 2 ] 2, respectively. The [TDNQ][CoCp* 2 ] is soluble in a wide variety of organic solvents, whereas [TDNQ] 3 [CoCp 2 ] 2 is generally insoluble. The radical anion oxidation state, TDNQ •—, in [TDNQ][CoCp* 2 ] is confirmed by lengthened C–O bond distances in the (solvated) crystal structure, as compared to neutral TDNQ, shifting of the ν(C–O) stretch in the IR absorption spectrum, and the presence of a solution electron paramagnetic resonance (EPR) signal. In the [TDNQ] 3 [CoCp 2 ] 2 species, copacking of single-molecule radical anions, TDNQ •—, and bimolecular radical anion units, (TDNQ) 2 •—, with cobaltocenium cations is observed. The magnetic measurements highlight the presence of dominating antiferromagnetic interactions between TDNQ •— and (TDNQ) 2 •— spins in this cobaltocene salt.
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How this classification was reachedexpand
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 | 0.004 | 0.002 |
| Meta-epidemiology (narrow) | 0.002 | 0.002 |
| Meta-epidemiology (broad) | 0.002 | 0.001 |
| Bibliometrics | 0.001 | 0.002 |
| Science and technology studies | 0.001 | 0.003 |
| Scholarly communication | 0.001 | 0.002 |
| Open science | 0.002 | 0.001 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.000 | 0.001 |
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 itClassification
machine, unvalidatedMachine predicted; both teacher heads agree on what is shown here.
How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".