A G4MP2 and G4 Theoretical Study into the Thermochemical Properties of Explosophore Substituted Tetrahedranes and Cubanes
Bibliographic record
Abstract
Abstract High level G4MP2/G4 composite theoretical method thermochemical calculations were conducted on the parent tetrahedrane and cubane compounds and a suite of 20 mono‐ and polyfunctionalized derivatives with azo, nitro, and peroxo explosophoric substituents. The novel azo and peroxo derivatives of these Platonic solid hydrocarbons are likely to be local minima on their respective potential energy surfaces, suggesting these compounds may be priority synthetic targets. The high, mass normalized gas phase enthalpies of formation for both the tetrahedranes and cubanes exceed those of well‐established primary (mercury fulminate and lead azide) and secondary (RDX and HMX) explosives by up to an order of magnitude. Other known (TNT, HMX, CL‐20, octanitrocubane) or proposed (aminonitroalkanes and acetylenes, nitroboranes) high energy materials generally have substantially less favorable mass normalized gas phase enthalpies of decomposition than the most promising tetrahedrane or cubane derivatives presented herein.
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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) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.000 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.001 | 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) | 0.005 | 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".