Pressure‐Tuning Raman Spectra of Diiodine Thioamide Compounds: Models for Antithyroid Drug Activity
Bibliographic record
Abstract
The pressure-tuning Raman spectra of five solid, diiodine heterocyclic thioamide compounds (mbztS)I(2) (mbztS = N-methyl-2-mercaptobenzothiazole) (1); [(mbztS)(2)I](+)[I(7)](-) (2); (pySH)I(2) (pySH = 2-mercaptopyridine) (3); [(pySH)(pyS](+)[I(3)](-) (4); (thpm)(I(2))(2) or possibly [(thpm)I(2)](+)[I(3)](-) (thpm = 2-mercapto-3,4,5,6-tertahydropyrimidine (5) have been measured for pressures up to approximately 50 kbar using a diamond-anvil cell. Compounds 1, 4, and 5 undergo pressure-induced phase transitions at approximately 35, approximately 25, and approximately 32 kbar, respectively. Following the phase transition in 1, the pressure dependences of the vibrational modes, which were originally located at 84, 111, and 161 cm(-1) and are associated with the S(cdots, three dots, centered)I-I linkage, are 2.08, 1.78, and 0.57 cm(-1)/kbar, respectively. These pressure dependences are typical of low-energy vibrations. The pressure-tuning FT-Raman results for the pairs of compounds 1 , 2, 3, and 4 are remarkably similar to each other suggesting that the compounds are most probably perturbed diiodide compounds rather than ionic ones. The Raman data for 5 show that it is best formulated as (thpm)(I(2))(2) rather than [(thpm)(2)I](+)[I(3)](-).
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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) | 0.000 | 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 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".