Computational study on the thermal decomposition and isomerization of the CH<sub>3</sub>OCF<sub>2</sub>O<sup>•</sup> radical
Bibliographic record
Abstract
The geometries of the reactant, products, and transition states involved in the decomposition pathways of the CH3OCF2O• radical formed during the photooxidation of CH3OCHF2 (HFE-152a) have been optimized and characterized at the DFT-B3LYP level of theory using the 6–311G(d,p) basis set. Single-point energy calculations have been made at the G2M (CC,MP2) level of theory. Out of the four prominent decomposition channels considered, the β-C–O bond scission is found to be the dominant path involving a barrier height of 9.78 kcal mol–1 (1 cal = 4.184 J). The thermal rate constant for the above decomposition pathway is evaluated using canonical transition state theory (CTST) and was found to be 5.27 × 104 s–1 at 298 K and 1 atm (1 atm = 101.325 kPa).
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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 | 0.001 |
| Meta-epidemiology (narrow) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.000 | 0.001 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.001 | 0.000 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.004 | 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".