Syntheses, characterization, and computational study of heptacoordinate adducts of WOF4 and MoOF4
Bibliographic record
Abstract
• Reactions of MoOF 4 (CH 3 CN) and WOF 4 (CH 3 CN) with 2,2′-bipyridine or 1,10-phenanthroline in CH 3 CN afford insoluble heptacoordinate adducts in quantitative yields. • The use of 4,4′-di‑tert‑butyl‑2,2′-bipyridine as the bidentate ligand toward WOF 4 does not result any solubility of the adduct. • Computational studies (DFT-B3LYP) reveal that the heptacoordinate adducts adopt a pentagonal bipyramidal geometry with the two N-donor atoms in the equatorial plane. Lewis acid-base adducts of MOF 4 (M = Mo or W) with 2,2′-bipyridine (bipy) and 1,10-phenanthroline (phen) were synthesized from their parent CH 3 CN adducts and the bases as insoluble off-white or yellow (MoOF 4 (bipy)) powders. Additionally, the adduct between WOF 4 and 4,4′-di‑tert‑butyl‑2,2′-bipyridine (dtbipy) was synthesized in the same manner. The adducts were characterized by Raman and infrared spectroscopy and the vibrational assignment was aided by DFT calculations. DFT geometry optimizations of the adducts predict pentagonal bipyramidal structures with the bidentate bases coordinating in the equatorial plane. NBO analyses of the adducts were done to better understand the bonding as well as the stability of the heptacoordinated adducts.
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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 | 0.001 | 0.000 |
| Research integrity | 0.001 | 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".