Pyrolysis of 2-methoxy-5,5-dimethyl-2-methylthio- 2,5-dihydro[1,3,4]oxadiazole studied with photoelectron spectroscopy and DFT calculations He(I) photoelectron spectrum of methoxy(methylthio)carbene
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Bibliographic record
Abstract
Gas-phase pyrolysis of 2-methoxy-2-methylsulfanyl-5,5-dimethyl-2,5-dihydro[1,3,4]oxadiazole (1) (also known as 2-methoxy-5,5-dimethyl-2-methylthio-2,5-dihydro[1,3,4]oxadiazole and 2-methoxy-2-methylthio-5,5-dimethyl-Δ 3 -l,3,4-oxadiazoline) in the source of an UV photoelectron spectrometer, by means of a CW CO 2 laser as directed heat source, gave a photoelectron (PE) spectrum that included ionization bands belonging to acetone and methoxy(methylthio)carbene (3). Photoelectron spectra of authentic samples of (E)-1,2-dimethoxy-1,2-dimethyl thioethene (4), (Z)-1,2-dimethoxy-1,2-dimethylthioethene (5), S-methyl thioethanoate (6), and O-methyl ethanethioate (7), which can be derived by dimerization and rearrangement of the carbene, established that these compounds are not present in the pyrolysate. DFT calculations at the B3PW91/6-31+G(d,p) level and simulation of PE spectra at the B3LYP/6-31+G(d,p) level were instrumental in the interpretation of the experimental results. From the available experimental and calculated data, 3 is formed in a Sickle conformation upon pyrolysis of 1. Transition states for the rearrangement of 3 were examined with QTAIM. Key words: 2-methoxy-5,5-dimethyl-2-methylthio-2,5-dihydro[1,3,4]oxadiazole, pyrolysis, He(I) photoelectron spectroscopy, methoxy(methylthio)carbene, DFT calculations, QTAIM.
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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 | 0.001 | 0.000 |
| Meta-epidemiology (narrow) | 0.001 | 0.001 |
| Meta-epidemiology (broad) | 0.001 | 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 | 0.001 |
| Insufficient payload (model declined to judge) | 0.001 | 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 it