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 i Pr 2 NH · BH(C 6 F 5 ) 2 ( 1 ) and the aminoborane i Pr 2 N=B(C 6 F 5 ) 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 C 6 F 5 H to afford i Pr 2 N=B(H)C 6 F 5 ( 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, i Pr 2 PH · BH(C 6 F 5 ) 2 ( 5 ) and i Pr 2 P–B(C 6 F 5 ) 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 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 | 0.005 | 0.002 |
| Meta-epidemiology (narrow) | 0.005 | 0.004 |
| Meta-epidemiology (broad) | 0.005 | 0.003 |
| Bibliometrics | 0.001 | 0.002 |
| Science and technology studies | 0.002 | 0.010 |
| Scholarly communication | 0.001 | 0.002 |
| Open science | 0.005 | 0.006 |
| Research integrity | 0.002 | 0.007 |
| 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; both teacher heads agree on what is shown here.
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".