Bibliographic record
Abstract
High Resolution Image Download MS PowerPoint Slide We have predicted, using a wide range of theoretical models, the potential energy surfaces of dative bond stretching in some phosphine haloboranes and closely associated analogues. It is shown that these dative complexes demonstrate unusual bond stretching potentials that are characterized by having multiple inflection points and are not able to be fit to any traditional Morse or Lennard-Jones-type curve. Specifically, in the case of Cl 3 B–PH 3, this effect is so pronounced that the surface actually exhibits two distinct minima. To the best of our knowledge, this is the first example of such a unique bonding phenomenon reported for these species and is explained by the competition between the energetic cost of the required pyramidalization of the Lewis acid to form a dative bond and the stabilization from the favorable attraction between the Lewis acid and base. When the cost of pyramidalization of the Lewis acid is high relative to the strength of the interaction between the acid and base, the potential well associated with dative bonding is significantly weakened and the result is a relatively flat potential energy surface that is susceptible to the unusual characteristics described herein.
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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".