Theoretical studies on vibrational spectra, thermodynamic properties, and detonation properties for 1,2,4,5-tetrazine derivatives
Bibliographic record
Abstract
A density functional theory calculation was performed to study the molecular structures, heats of formation (HOFs), infrared spectra, detonation properties, and thermodynamic properties for five 1,2,4,5-tetrazine derivatives. Based on the full optimized molecular structures at the B3LYP/6-311++G** level, the assigned infrared spectra of the studied compounds were obtained. The isodesmic reaction method was employed to calculate the HOFs of the derivatives. The detonation velocities and pressures were also evaluated by using Kamlet−Jacobs equations with the calculated densities and condensed HOFs. The result shows that 3,6-diazido-1,2,4,5- tetrazine may be a potential candidate of high-energy density materials (HEDMs). Natural bond orbital analysis indicated that the title compounds all have higher bond dissociation energies when compared with 1,3,5,7-tetranitro-1,3,5,7-tetrazocane and 1,3,5-trinitro-1,3,5-triazinane. The results may provide basis information for the molecular design of new HEDMs.
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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".