Bibliographic record
Abstract
The Staudinger reaction of phosphane and azide has been investigated by Atom-centered Density Matrix Propagation (ADMP) approach to ab initio molecular dynamics (AIMD) in combination with molecular orbital analysis within density functional theory. At room temperature, the reaction pathway with the cis initial attack dominates the Staudinger reaction. Electrostatic interaction, charge transfer, and covalent overlap are responsible for the initial attack and for the system to overcome the initial reaction barrier. The rotation of PH3 and PH vibrations facilitate the isomerization of the system from cis intermediate to the last transition state, which indicates that small substituent groups on phosphane can facilitate the last stage of the Staudinger reaction. During the course of the reaction, the change of the average polarizability correlates positively to the change of the potential energy of the system, which clearly suggests that polar solvents can facilitate the overall reaction by stabilizing all transition states and reducing all reaction barriers.
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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".