Importance of the Type of Bread: Comparing Uranocene, Bis(Phthalocyaninato)Uranium(IV), and Mixed Uranophthalocyanin-ocene
Bibliographic record
Abstract
Sandwich complexes usually have two similar ligands interacting with the central metal atom. In this work, a mixed sandwich with two different ligands, termed uranophthalocyanin-ocene U(COT)(Pc) (COT = cyclo-octatetraene 2–; Pc = phthalocyaninato 2– ), has been synthesized from the reaction of UPcCl 2 ·LiCl and K 2 COT. The crystal structure is reported, and the variable-temperature solid-state magnetic susceptibility measurements confirm the presence of a U(IV) center. This mixed-sandwich compound was compared to uranocene, U(COT) 2, and bis(phthalocyaninato)uranium(IV), U(Pc) 2, using density functional theory (DFT) and computational bonding analysis (ETS-NOCV). The geometrical structures have been optimized using DFT, and the obtained bond lengths are similar to the experimental results. From the energy decomposition analysis (EDA), it is evident that by replacing carbon atoms with nitrogen atoms, i.e., replacing COT with a Pc ligand, the covalent nature of the molecule increases.
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How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| 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) | 0.001 | 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 source (direct Gemma or distilled Codex), 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".