A Theoretical Analysis of Supported Quintuple and Quadruple Chromium–Chromium Bonds
Bibliographic record
Abstract
The extended transition state (ETS) energy decomposition scheme has been combined with the natural orbitals for chemical valence (NOCV) density decomposition method (ETS-NOCV) in a study on the shortest, fully supported metal-metal bond (Cr-Cr = 1.73 Å) in Cr2[Ar'NC(NMe2)NAr']2 [Ar' = C6H3-2,6(C6H3-2,6-Pr(i)2)2]. The scope of the ETS-NOCV method is further demonstrated by a metal-metal bond analysis of the paddlewheel M2(O2CCH3)4 (M = Cr, Mo, W) complexes. The influence of axial ligands as well as R' goups on the bridging ligands is also analyzed. In addition to the quintuple bonding components (σ(2), π(4), δ(4)) for Cr2[Ar'NC(NMe2)NAr']2 and quadruple components (σ(2), π(4), δ(2)) for the paddlewheel complexes, we notice additional stability (17-27 kcal/mol) introduced to the metal-metal bond from participation of the lone pairs residing on the π-systems of the bridging X-C-X (X = N, O) ligand. This is to our knowledge the first time that the strength of the metal-metal bonding components has been determined in a supported metal-metal bond by an energy decomposition scheme.
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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) | 0.001 | 0.000 |
| Bibliometrics | 0.000 | 0.001 |
| 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) | 0.449 | 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".