Dinitroacetylene: Can it be Made?
Bibliographic record
Abstract
With a predicted record heat formation, energy density, and an outstanding performance as a rocket propellant, dinitroacetylene stretches the imagination for what is possible in terms of organic chemical explosives and monopropellants. In this study, we employ quantum chemical methods to predict its thermodynamic properties, ionization potential, electron affinity, UV/Vis spectra, NMR, and vibrational spectra, and to investigate proposed decomposition mechanisms. While unimolecular decomposition pathways are predicted to have high activation energies, NOx radical species – commonly present in reaction mixtures of energetic materials – are found to significantly catalyze the decomposition of dinitroacetylene. This catalytic effect may explain previous unsuccessful synthesis attempts. A frontier orbital analysis suggests that partial reduction could increase C–N bond order, offering a strategy to stabilize this elusive high-energy-density material.
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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 | 0.000 |
| Meta-epidemiology (narrow) | 0.001 | 0.001 |
| 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 | 0.001 | 0.002 |
| Research integrity | 0.001 | 0.003 |
| Insufficient payload (model declined to judge) | 0.035 | 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 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".