Creating Three Pentacoordinated Carbons in a Six-Membered Ring. An Atoms-in-Molecules and Electron-Localization Function Study on the Trishomocyclopropenyl Cation and Phosphorus, Sulfur, Arsenic, and Selenium Analogues
Bibliographic record
Abstract
The trishomocyclopropenyl cation and related species were investigated at the Becke3PW91/6-311G(d,p) and MP4(SDQ)/6-311G(d,p) levels of theory. The bonding was characterized on the basis of atoms-in-molecules (AIM) theory, as well as in terms of basins and their populations within the electron-localization function (ELF) framework. There are no pentacoordinated carbons in the trishomocyclopropenyl cation, although it is stabilized by σ,σ-no-bond homoconjugation; it is not a hypercoordinate species. Only when the C1−C3, C3−C5, and C1−C5 distances are fixed at 1.576 Å is a σ,σ-bond homoconjugated species obtained, but it is not a stationary point and is 21.7 kcal mol -1 higher in energy than the equilibrium-optimized trishomocyclopropenyl cation. When the methylene groups of the trishomocyclopropenyl cation are replaced with PH, S, AsH, and Se, equilibrium-optimized σ,σ-bond homoconjugated species that exhibit three pentacoordinated carbons are obtained. A rationale for these observations is presented.
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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".