FINGERPRINTS OF INTRAMOLECULAR HYDROGEN BONDS: SYNCHROTRON-BASED FAR IR STUDY OF THE CIS AND TRANS CONFORMERS OF 2-FLUOROPHENOL
Bibliographic record
Abstract
Rotationally-resolved vibrational spectra of two planar conformers of 2-fluorophenol have been collected from 100-1000 cm -1 using the Bruker IFS125HR FTIR spectrometer at the Canadian Light Source with a resolution of 0.000959 cm -1 . The cis conformer is lower in energy by 2.9 kcal/mol (MP2/aug-cc-pvDZ) and is thought to be stabilized by an intramolecular hydrogen bond between the hydroxyl group and neighbouring fluorine atom on the ring. The OH out-ofplane torsion bands below 400 cm -1 provide the best fingerprint to distinguish between the two conformers in the gas phase spectrum as the c-type band origin of the cis conformer is blue-shifted by 36 cm -1 from that of the trans conformer as result of the intramolecular interaction. In this talk, we will discuss the progress of the analysis of this complex far infrared spectrum of 2-fluorophenol.
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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 | 0.000 |
| 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) | 0.000 | 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".