Exploring Triel Bonding to Halogens for More Potent σ-Holes
Bibliographic record
Abstract
Noncovalent interactions are indispensable to chemical science and crucial to fostering new perspectives on molecular structure and reactivity. In this pursuit, halogen bonding has been the object of much attention in recent years, and strategies to enhance and control this noncovalent force are highly sought. In shaping this area, we show here neutral and cationic boron centers through triel bond donor–acceptor X → B (X = Cl, Br, I) interactions allow for enhanced halogen bonding. Central to this concept is donation from the electron-rich belt of a halogen atom to an electron deficient boron center achieved by peri -proximity on a naphthyl scaffold. As shown in this study, such interactions are capable of enhancing the halogen bonding ability by more than 7 kcal/mol. To further probe this effect, experimental studies demonstrating the power of this interaction for catalysis are offered in the context of imine reduction. Overall, this experimental and computationally based study contributes to the development of fundamental aspects of organoboron chemistry and halogen bonding.
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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 | 0.001 | 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 | 0.001 | 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".