Pyrolysis of Trifluoroacetic Acid and Trifluoroacetic Anhydride Studied with Mass Spectrometry and Synchrotron Radiation: Decomposition and Free Radical Formation
Bibliographic record
Abstract
Abstract The remediation strategies for accumulated polyfluoroalkyl substances (PFAS) are a subject of great concern in environmental science. In this study, the thermal decomposition of trifluoroacetic acid (TFA) and trifluoroacetic anhydride (TFAN), taken as models of PFAS, were explored. Imaging photoelectron photoion coincidence (iPEPICO) spectroscopy was used to detect pyrolysis products from room temperature to 1000 °C under dilute conditions. The observed pyrolysis products of each molecule were CO, CO 2 , CF 2 , and CF 2 O (and CF 3 for TFAN), with some species reflecting unimolecular rearrangement prior to dissociation. Electronic structure calculations using density functional theory and the SVECV‐F12 composite method were employed to evaluate the energy of the different decomposition channels. The results show the advantage of exploring the pyrolysis under dilute conditions to catch the first stages of unimolecular dissociation of these molecules for the first time.
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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 | 0.001 |
| 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".