A theoretical study of 3,5-diazido-1,2,4-triazole: the role of the hydrogen bonding interaction in stabilizing the molecular system
Bibliographic record
Abstract
3,5-Diazido-1, 2, 4-triazole (DATZ) is a compound that has a good thermal stability and can be used to produce high energetic ionic salts. The conformations of DATZ were searched by the molecular dynamics simulations and optimized by the molecular mechanics and dispersion-corrected density functional theory methods. The dimer and trimer of DATZ were constructed from the most stable monomer. The hydrogen bonding interactions, which were found to be critically important in increasing the stability of the dimer and trimer, were investigated with the help of the natural bond orbital and the quantum theory of atoms in molecules analyses. The changes in thermodynamic functions, stabilization interaction energies, and hydrogen-bonding energies show that the trimer is most likely the existing form of DATZ. The intramolecular, intermolecular, and water catalytic proton transfer processes were simulated to investigate the proton transfer mechanism. The intermolecular transfer process requires the lowest activation energy (42.56 kJ mol −1 ) and is the most likely process of proton transfer. DATZ is not only a proton acceptor but also a proton donor. Its weak acidity was quantified as pK a = 10.16. The solvation energy estimated using the conductor-like polarizable continuum model in water is the largest (−99.96 kJ mol −1 ), revealing that DATZ is more stable in water than in another seven solvents.
Fetched live from OpenAlex and de-inverted. Abstracts are not stored in this database: the inverted indexes are 8.6 GB of the frame’s 9.3 GB of text, and the host has 13 GB free.
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 | 0.001 | 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".