Kinetics and mechanism of gas-phase reaction of CF<sub>3</sub>OCH<sub>2</sub>CH<sub>3</sub> (HFE-263) with the OH radical — a theoretical study
Bibliographic record
Abstract
In the present study, the density functional method with recently developed M06 functionals has been used to study the reaction of CF3OCH2CH3 with the OH radical. All possible hydrogen abstraction and displacement reaction channels have been modeled. The minimum energy path on the respective potential energy surface and energetics were calculated at the M06-2X/6-311++G(d,p) level of theory. Two different reaction mechanisms were considered: (i) reactant and product complexes called the complex mechanism and (ii) the direct mechanism (reactant → transition state → product). Tunneling corrections were made using the Eckart unsymmetrical potential. The overall rate constant calculated by the complex mechanism (keff = 1.8 × 10−13 cm3 molecule−1 s−1) has been found to be in good agreement with the experimentally determined value (1.5 ± 0.25 × 10−13 cm3 molecule−1 s−1), while the rate constant calculated by the direct mechanism (kD = 7.6 × 10−14 cm3 molecule−1 s−1) is about two times lower than the experimental value. The theoretical studies show that hydrogen atom abstraction from the –CH2– site is the most favorable reaction pathway and the reaction involves prereactive and product complexes before leading to stable product formation.
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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) | 0.001 | 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 | 0.001 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 0.000 |
| 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".