Kohn–Sham density-functional study of the formation of benzene from acetylene on iron clusters, Fe/Fen+ (n=1–4)
Bibliographic record
Abstract
This is part of a series dealing with the formation of benzene from acetylene on iron clusters, Fenq+ (n=1–4, q=0,1). In this paper, we show that the formation of benzene from acetylene on Fe and Fen+ (n=1–4) is favorable from a thermodynamic point of view. We explain the variation of the rate constants observed for the successive adsorption of acetylene molecules on an iron cation and the experimental observations about the cyclodimerization of acetylene molecules in Fe(C2H2)2+ by referring to the spin conservation principle. Our results indicate that the complexes resulting from the cyclodimerization of Fen(C2H2)2+/Fe(C2H2)2 and Fen(C2H2)3+/Fe(C2H2)3(n=1–4) contain an n-C4H4 ligand (formation of a metallacycle) rather than a cyclobutadiene molecule. However, it is possible to observe the formation of cyclobutadiene from Fe(C2H2)2+ and Fe2(C2H2)3+ only if spin–orbit coupling is significant. A post-self-consistent-field method that includes a multideterminantal treatment is needed to get a quantitative energetic description of the various steps of the reaction. Finally, we discuss various difficulties met in this study and possible ways to deal with them.
Fetched live from OpenAlex and de-inverted. Abstracts are not stored in this database: the inverted indexes are 8.6 GB of the frame’s 9.3 GB of text, and the host has 13 GB free.
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".