Gas phase enthalpies of formation, isomerization, and disproportionation of mono- through tetra-substituted tetrahedranes: A G4MP2/G4 theoretical study
Bibliographic record
Abstract
Abstract Gas phase (298.15 K, 1 atm) enthalpies of formation (Δ~f~H°~(g)~), enthalpies of disproportionation to two corresponding acetylene molecules (Δ~rxn~H°~(g),Td→acet~), and enthalpies of isomerization from a tetrahedrane geometry to a 1,3-cyclobutadiene structure (Δ~isom~H°~(g),Td→CBD~) were calculated for the mono- through tetra-substituted hydro, fluoro, chloro, bromo, methyl, ethynyl, and cyano carbon tetrahedrane derivatives at the G4MP2 and G4 levels of theory. All derivatives have endothermic Δ~f~H°~(g)~ indicative of the cage strain in these systems. In all cases, Δ~rxn~H°~(g),Td→acet~ and Δ~isom~H°~(g),Td→CBD~ are predicted to be substantially exothermic. High quality linear regression fits within a homologous series were obtained between the number of substituents and the G4MP2/G4 estimated Δ~f~H°~(g)~. Via calculations on lower homolog members, this strategy was employed to allow extrapolated G4 and/or G4MP2 Δ~f~H°~(g)~ (as well as some Δ~rxn~H°~(g),Td→acet~ and Δ~isom~H°~(g),Td→CBD~) to be obtained for the mono- through tetra-substituted t-butyl, trifluoromethyl, and trimethylsilyl carbon tetrahedrane derivatives.
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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 | 0.000 | 0.001 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 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 | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.000 | 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 teacher head, 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".