Bonding of α-Dicarbonyls to Nickel: Structural and Vibrational Analysis
Bibliographic record
Abstract
The interaction between the α-dicarbonyls 2,3-butanedione, methyl pyruvate, and pyruvic acid and a single nickel atom was studied using the quantum density functional theory−generalized gradient approximation (DFT−GGA) method. With the exception of 2,3-butanedione, the most stable structure is where Ni forms a single bond with the keto carbonyl moiety. The 2,3-butanedione−Ni chelation complex is only 0.3 kcal mol -1 more stable than the keto-bonded configuration. The dissociation energy of the Ni−keto carbonyl complexes decreases in the order −COCH 3 > −COOH > −COOCH 3, in keeping with the greater electron-withdrawing ability of the COCH 3 substituent. The bonding properties of the different complexes are discussed in terms of charge transfer, electron delocalization, dipole interactions, and stabilizing O···H interactions. The calculated data are briefly compared to experimental data for 2,3-butanedione and methyl pyruvate on Ni(111).
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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) | 0.003 | 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 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".