Highly Congested Donor–Acceptor P–B Compound: Synthesis and Properties of a BMes<sub>2</sub>- and a PPh<sub>2</sub>-Functionalized 1,8-Naphthalene
Bibliographic record
Abstract
A PPh 2 - and BMes 2 -functionalized (Mes = mesityl) 1,8-naphthalene molecule ( 1 ) has been synthesized and fully characterized. Compound 1 is a highly congested molecule with a P–B dative bond. NMR studies support that the P–B bond in 1 is persistent in solution. Compound 1 is thermally and photochemically stable. It is highly fluxional in solution. The only reactivity it displays is its reactions with halogen molecules (PhI·Cl 2 and I 2 ), leading to the isolation of a hydrolyzed product 2, in which an oxygen atom is inserted between the P and B atom. The crystal structures of 1 and 2 have been determined by single-crystal X-ray diffraction analyses. A DFT computational study established that the open form of 1 has a P–B separation distance of 3.00 Å, much longer than the closed one (2.23 Å). Furthermore, a computational study showed that the energy difference between the two forms is very small, ∼1 kcal/mol, which can be attributed to the highly congested nature of the molecule.
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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 | 0.000 | 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) | 0.002 | 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".