Electronic structure and bonding analysis of transition metal sandwich and half-sandwich complexes of the triphenylene ligand
Bibliographic record
Abstract
Full geometry optimization using the BP86 and B3LYP methods has been carried out for all of the low-energy isomers of half-sandwich L 3 M(Tphn) (Tphn = triphenylene, M = Ti–Ni, and L 3 = (CO) 3 , Cp – ) and sandwich M(Tphn) 2 (Tphn = triphenylene and M = Ti, Cr, Fe, Ni) structures. Depending on the electron richness of the molecule and the nature of the metal, a complete rationalization of the bonding in triphenylene complexes has been provided. The triphenylene adopts various hapticities from η 2 to η 6 , some of them involving full or partial coordination of the C 6 ring and shown to be quite flexible with respect to the ground spin state. The triphenylene behavior remains dependent on the electron-withdrawing and electron-donor properties of the (CO) 3 M and CpM fragments, respectively. For the sandwich complexes, both triphenylene ligands prefer to behave differently depending on the coordination mode to satisfy the metal electron demand.
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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".