Stretch Effects Induced by Molecular Strain on Weakening σ-Bonds: Molecular Design of Long-Lived Diradicals (Biradicals)
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Bibliographic record
Abstract
Stretch effects induced by two types of molecular strain were examined by quantum chemical calculations at the B3LYP/6-31G(d), B3LYP/cc-PVDZ, CCSD/6-31G(d), and CASPT2/ANO-RCC-VTZP level of theory, to design persistent multiradicals such as localized diradicals and oxyallyls. The cooperative molecular strain (Type-1) induced by the spiro[5.5]undecane and bicyclo[2.1.0]cyclopentane structures was found to significantly destabilize in energy the ring-closed compounds of the diradicals, leading to small energy differences between the diradicals and the σ-bonded compounds. Another stretch effect (Type-2) induced by macrocyclic systems was also found to energetically destabilize the corresponding ring-closed structures of the 1,3-diradicals. The computational studies predict that the two types of stretch effects are quite effective in lowering the energy barriers of the bond-breaking reaction of the ring-closed compounds and in generating long-lived localized diradicals and oxyallyl derivatives.
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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 | 0.001 | 0.001 |
| 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 | 0.001 | 0.000 |
| Research integrity | 0.000 | 0.001 |
| Insufficient payload (model declined to judge) | 0.003 | 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 it