FTIR spectroscopic study of thioanisole and its two halogenated derivatives
Bibliographic record
Abstract
The rovibrational spectra of thioanisole (TA) and its halogenated derivatives, 3-fluorothioanisole (3FTA) and 3-chlorothioanisole (3ClTA), were mea-sured using synchrotron-based Fourier transform infrared spectroscopy (FTIR) at the Canadian Light Source. Combined with density functional theory calculations, the stable structures and vibrational modes of TA, 3FTA, and 3ClTA in their vibrational states were analyzed. The theoretical vibrational mode frequencies were corrected by simulating the rotational structure of a vibrational band. The contributions of the cis- and trans-isomers of 3FTA and 3ClTA to the FTIR spectra at 298 K were estimated using the Boltzmann distribution, revealing their coexistence in the experimental spectra. The results indicate that both fluorine and chlorine substitution significantly affect the vibrational modes, particularly in the benzene ring. Compared to TA, the FTIR spectra of 3FTA and 3ClTA show changes in the frequencies and intensities of some vibrational modes, with halogen substitution causing specific modes to shift to higher wavenumbers. A comparison of the FTIR spectra of TA, 3FTA, and 3ClTA highlights the influence of halogen substitution on vibrational properties, emphasizing how the type and position of the substituent affect frequency shifts and spectral intensities. These findings provide deeper insights into how halogenation alters vibrational spectra, which is crucial for further spectral analysis and molecular structure determination.
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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".