Measurements of infrared absorption cross-sections for 1H-perfluorohexane and perfluoro-2-methyl-2-pentene from 300 to 340 K
Bibliographic record
Abstract
1H-perfluorohexane and perfluoro-2-methyl-2-pentene are polyfluoroalkyl and perfluoroalkyl substances, respectively. Such substances are of general interest due to their ubiquity in industry and adverse health effects. To our knowledge, perfluoro-2-methyl-2-pentene has not been measured before in the infrared, and a single measurement of 1H-perfluorohexane exists. This work provides infrared absorption cross-sections for each molecule between 515 and 4000 cm −1 at 0.1 cm −1 resolution from 300 to 340 K to quantify their potential climate impact. Our results can also aid in detecting both molecules during the disposal of heavier per- and polyfluoroalkyl substances. We supplement experimental measurements with density functional theory cross-sections using the DSD-BLYP-D3BJ functional and the def2-TZVPPD basis set. We calculate integrated cross-sections, radiative efficiencies, and global warming potentials from experimental and theoretical cross-sections. Based on experimental data, the 100-year global warming potentials are 3120±410 and 37±9 for 1H-perfluorohexane and perfluoro-2-methyl-pentene, respectively. Our experimental and density functional theory climate metrics are substantially smaller than the theoretical values provided in The Scientific Assessment of Ozone Depletion: 2022. • New HFC-52-13P & perfluoro-2-methyl-2-pentene cross-sections: 515–4000 cm −1 , 300–340 K. • Obtained perfluoro-2-methyl-2-pentene infrared cross-sections for the first time. • Performed high-level DFT calculations to determine theoretical cross-sections. • Derived GWPs of 3210±410 for HFC-52-13P and 37±9 for perfluoro-2-methyl-2-pentene. • Showed temperature-independence of integrated cross-sections and climate metrics.
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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 | 0.001 | 0.001 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.001 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.000 | 0.001 |
| Insufficient payload (model declined to judge) | 0.007 | 0.001 |
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".