Influence of peripheral halogenation on axial phenoxylation kinetics of boron subphthalocyanines
Bibliographic record
Abstract
We investigate the effect of peripheral fluorination and chlorination on the rate of axial phenoxylation of boron subphthalocyanines (BsubPcs), with Br and Cl as axial ligands, specifically Br-BsubPc, Br-F[Formula: see text]BsubPc, Br-Cl[Formula: see text]BsubPc, Cl-BsubPc, and Cl-F[Formula: see text]BsubPc. For this study, we use various solvents at their reflux temperature to acquire conversion of axial phenoxylation and obtain kinetic data. We found the experimentally observed reactivity of the BsubPcs used in this study followed Br-BsubPc > Cl-BsubPc > Br-F[Formula: see text]BsubPc [Formula: see text] Br-Cl[Formula: see text]SubPc >> Cl-F[Formula: see text]BsubPc. This shows that peripheral fluorination or chlorination inhibits the rate of axial phenoxylation and confirms the axial B–Br bonds to be more reactive than B–Cl bonds. Density functional theory (DFT) calculations confirm the observed kinetic data and suggest that phenoxylation proceeds primarily via the Torres mechanism.
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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) | 0.001 | 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".