A computational approach to seeking methylmercury(II) thiolate calix[4]arene hosts for both octasulfur and organosulfur compounds as guests
Bibliographic record
Abstract
Calculations have been carried out on the conformational preferences of calix[4]arene thiols and their methylmercury(II) derivatives. Calculations have also been carried out on hostguest combinations of methylmercury(II) ethanethiolate calix[4]arenes and 1,4-dithiacyclohexane, octasulfur, thiacyclopropane, and thiophene. For the 1,4-dithiacyclohexane, thiacyclopropane, and thiophene guests, calculations have been carried out for both 1:1 and 1:4 ratios of the methylmercury(II) ethanethiolate calix[4]arene to the sulfur containing guests. For octasulfur only the 1:1 hostguest ratio has been considered because it has four sulfurs that are conformationally arranged to bind to the four mercury(II) centers. The computational results generally show that hostguest formation is enthalpically favored over the separated molecules in cases where adducts with mercury-sulfur donor atom interactions are allowed to reach energy minima.Key words: calixarene, methylmercury, octasulfur, organosulfur compounds.
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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 | 0.001 |
| Meta-epidemiology (narrow) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.001 | 0.001 |
| Research integrity | 0.002 | 0.001 |
| Insufficient payload (model declined to judge) | 0.006 | 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".