Atmospheric degradation of 2,3,7,8-tetrachlorinated dibenzo-<i>p</i>-dioxins in the presence of NO<sub>3</sub> at night
Bibliographic record
Abstract
The density functional theory (DFT) has been applied to studies on the homogeneous gas-phase degradation of 2,3,7,8-tetrachlorinated dibenzo-p-dioxins (2,3,7,8-TeCDD) initiated by the NO3 radical, which is an important atmospheric species at night. The geometrical parameters and vibrational frequencies of all the stationary points were calculated at the MPWB1K/6-31+G (d,p) level. Potential energies were calculated at the MPWB1K/6-311+G (3df,2p) level. Three sites on 2,3,7,8-TeCDD react with the NO3 radical with different barriers and reaction heats. The addition of NO3 to the carbon atom on the central C–O ring is the most appropriate pathway and with the lower barriers, and the central ring of polychlorinated dibenzo-p-dioxin is opened in the subsequent reactions. Some other pathways are stressed for the dechlorination mechanism. Canonical variational transition-state theory with small curvature tunneling contribution was used to calculate the rate constants of each elementary reaction over the temperature range of 200–400 K. The Arrhenius equations were fitted to show the relationship between rate constants and temperature.
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How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| 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) | 0.001 | 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 source (direct Gemma or distilled Codex), 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".