Toward a More General Synthetic Route to Paramagnetic Solids Containing RCNSSS<sup>•</sup><sup>+</sup> Radical Cations. A Structure−Property Correlation for RCNSSS<sup>•</sup><sup>+</sup> (R = F<sub>5</sub>C<sub>2</sub>, Cl<sub>3</sub>C)
Bibliographic record
Abstract
Reaction of Cl3CN and F5C2CN with a 1:1 mixture of S4(AsF6)2 and S8(AsF6)2 affords the paramagnetic solids Cl3CNSSSAsF6 (1CCl3AsF6) and F5C2CNSSSAsF6 (1C2F5AsF6). Isotropic electron paramagnetic resonance spectra of 1CCl3AsF6 and 1C2F5AsF6 in SO2 consist of a single line with g = 2.01675 and 2.01580, respectively. The structure of 1CCl3AsF6 contains chains of radical cations with relatively close interchain interactions. In contrast, chains are isolated in 1C2F5AsF6. The magnetic behavior of both compounds was interpreted as that of 1D Heisenberg antiferromagnetic chains (1CCl3AsF6, J = -34 cm(-1), theta = -9 cm(-1), TIP = 0.00082, rho = 0.012; 1C2F5AsF6, J = -21 cm(-1), theta = -4.2 cm(-1), TIP = 0.00092, rho = 0.065). Density functional theory calculated and experimental magnetic coupling constants were in good agreement. The correlation between intermolecular S...S contacts and the strength of magnetic couplings was established.
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How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.000 |
| Meta-epidemiology (narrow) | 0.001 | 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 | 0.001 | 0.000 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.002 | 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; a candidate call from one source (direct Gemma or distilled Codex), not a consensus.
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".