Synthesis, Conformational Properties and DFT Computational Studies of [3]Metacyclo[3](1,3)pyrenophanes
Bibliographic record
Abstract
Abstract Two new 6,17‐di‐ tert ‐butyl‐[3]metacyclo[3](1,3)‐pyrenophane‐2,11‐diones 8 a – b were synthesized by the coupling reaction of 1,3‐bis(bromomethyl)‐7‐ tert ‐butylpyrene 5 with the corresponding TosMIC‐adducts 7 a – b in CH 2 Cl 2 and water under phase‐transfer conditions, followed by acid treatment. Wolff–Kishner reduction of 8 a – b afforded in good yields the corresponding 6,17‐di‐ tert ‐butyl‐[3]metacyclo[3](1,3)‐pyrenophanes 9 a – b . The spectroscopic data of both 8 a and 8 b show that they adopt anti ‐conformations. In contrast, both pyrenophanes 9 a and 9 b adopt syn ‐conformations. Variable‐temperature 1 H NMR studies were carried out to determine the conformational behavior of the pyrenophanes. A single crystal X‐ray structure of 8 a shows that it also has an anti ‐conformation in the solid state. Density functional theory (DFT) computations of 8 a – b and 9 a – b were used to determine their energy‐minimized structures and the total energies of their different conformers.
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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) | 0.000 | 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) | 0.000 | 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".