Comparing the performance of aliphatic azido nitramines, nitrate esters, and nitro compounds: theoretical design and investigation
Bibliographic record
Abstract
To improve the low density and oxygen balance of the pure azido compounds, experimental research has been devoted to developing the modified azido compounds, such as azido nitramines, azido nitrate esters, and azido nitro compounds. Using the experimental methods to obtain a compound with suitable performance needs more resources than using theoretical tests, which makes the theoretical investigations meaningful. In this work, three azido compounds (I, II, and III) and their 27 modified derivatives were designed and studied using the density functional theory method. Results show that –NNO 2 , –NO 2 , and –ONO 2 all can improve the thermodynamic and energetic properties and the increment increases with the increasing number of substituent groups. The contribution to the thermodynamic properties is –ONO 2 > –NO 2 > –NNO 2 and that to the energetic properties is –NNO 2 > –ONO 2 > –NO 2 . The azido nitramines possess the best energetic properties and azido nitrate esters have the best thermodynamic properties. These substituents slightly decrease the thermal stability and the azido nitrate esters possess the lowest thermal stability. Systematical inspection of the substituent effect can direct experimental researchers to synthesize modified azido compounds purposefully and selectively.
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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) | 0.000 | 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) | 0.000 | 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".