Experimental and Theoretical Studies of the Potential Interconversion of the Amine–Borane <i>i</i>Pr<sub>2</sub>NH·BH(C<sub>6</sub>F<sub>5</sub>)<sub>2</sub> and the Aminoborane <i>i</i>Pr<sub>2</sub>N=B(C<sub>6</sub>F<sub>5</sub>)<sub>2</sub> Involving Hydrogen Loss and Uptake
Bibliographic record
Abstract
Abstract The amine–borane adduct iPr2NH·BH(C6F5)2 (1) and the aminoborane iPr2N=B(C6F5)2 (2) have been prepared and crystallographically characterised. Interconversion between the two compounds has been attempted using thermal and transition‐metal‐catalysed dehydrogenation and hydrogenation protocols and the overall reaction thermodynamics were probed by computational methods. Thermal dehydrogenation of 1 was found to yield 2, together with uncharacterised by‐products. Treatment of 1 with the carbene 1,3‐di‐tert‐butyl‐4,5‐dihydroimidazol‐2‐ylidene (3) under ambient conditions did not lead to the elimination of hydrogen, but instead to the loss of C6F5H to afford iPr2N=B(H)C6F5 (4). Attempts to hydrogenate aminoborane 2 were unsuccessful with no reaction observed either thermally or in the presence of transition‐metal catalysts. A computational study of the interconversion between compounds 1 and 2 indicated a thermodynamically unfavourable hydrogenation reaction, which was inverse to that demonstrated for the analogous phosphane–borane/phosphanylborane pair, iPr2PH·BH(C6F5)2 (5) and iPr2P–B(C6F5)2 (6). The contrasting reactivity was attributed to the different N–B and P–B π‐bond strengths in 2 and 6, respectively.
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How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.001 | 0.001 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.009 | 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 source (direct Gemma or distilled Codex), 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".