Twisted S1 excited state geometries in 4-dimethylaminobenzonitrile and dimethylaniline: New -d6 origin bands
Bibliographic record
Abstract
The S1←S0 electronic spectra of 4-dimethylaminobenzonitrile-h6 and -d6 (DMABN) and dimethylaniline-h6 and -d6 have been reexamined, and new electronic origins have been observed for the -d6 species, approximately 65 cm−1 lower in energy than previously reported. The spectra of DMABN-h3d3 and several other isotopomers of DMABN are reported for the first time. A prominent low-frequency progression is assigned to dimethylamino torsion, and the S1 states are found to be twisted by about 26° with a small 190 cm−1 barrier to planarity. Other bands are tentatively assigned to inversion and methyl torsional motions.
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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 | 0.001 |
| 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".