Supramolecular complexes with insertion‐enhanced polarity and tuned <scp>IR</scp> spectra
Bibliographic record
Abstract
Abstract Extensive computational studies of structure, stability and related properties of an uncommon intermolecular system and its conformers are reported. A small organic molecule is inserted and noncovalently trapped between alkali‐halide counter‐ions, with their recombination prevented by significant potential energy barriers. This produces an extremely polar complex near‐degenerate in energy with its dissociation asymptote and metastable relative to the conformers with the components simply attached. Two possible ways of producing such systems are indicated. Analysis of contributing interactions and dipoles, and their respective additivities is performed. Properties of the ion–molecule sub‐complexes are addressed. The IR intensity spectra are simulated and exhibit a peculiar evolution upon formation of the insertion complex, facilitating its experimental detection and differentiation from other conformers. An insight into the influence of the electric field of the counter‐ions on a reaction inside the system is offered.
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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".