Lewis Acid Behavior of MoF<sub>5</sub> and MoOF<sub>4</sub>: Syntheses and Characterization of MoF<sub>5</sub>(NCCH<sub>3</sub>), MoF<sub>5</sub>(NC<sub>5</sub>H<sub>5</sub>)<sub><i>n</i></sub>, and MoOF<sub>4</sub>(NC<sub>5</sub>H<sub>5</sub>)<sub><i>n</i></sub> (<i>n</i> = 1, 2)
Bibliographic record
Abstract
The Lewis acid–base adducts MoF 5 (NC 5 H 5 ) n and MoOF 4 (NC 5 H 5 ) n ( n = 1, 2) were synthesized from the reactions of MoF 5 and MoOF 4 with C 5 H 5 N and structurally characterized by X-ray crystallography. Whereas the crystal structures of MoF 5 (NC 5 H 5 ) 2 and MoOF 4 (NC 5 H 5 ) 2 are isomorphous containing pentagonal-bipyramidal molecules, the fluorido-bridged, heptacoordinate [MoF 5 (NC 5 H 5 )] 2 dimer differs starkly from monomeric, hexacoordinate MoOF 4 (NC 5 H 5 ). For the weaker Lewis base CH 3 CN, only the 1:1 adduct, MoF 5 (NCCH 3 ), could be isolated. All adducts were characterized by Raman spectroscopy in conjunction with vibrational frequency calculations. Multinuclear NMR spectroscopy revealed an unprecedented isomerism of MoOF 4 (NC 5 H 5 ) 2 in solution, with the pyridyl ligands occupying adjacent or nonadjacent positions in the equatorial plane of the pentagonal bipyramid. Paramagnetic MoF 5 (NC 5 H 5 ) 2 was characterized by electron paramagnetic resonance (EPR) spectroscopy as a dispersion in solid adamantane as well as in a diamagnetic host lattice of MoOF 4 (NC 5 H 5 ) 2; EPR parameters were computed using ZORA with the BPW91 functional using relativistic all-electron wave functions for Mo and simulated using EasySpin . Density functional theory calculations (B3LYP) and natural bond orbital analyses were conducted to elucidate the distinctive bonding and structural properties of all adducts reported herein and explore fundamental differences observed in the Lewis acid behavior of MoF 5 and MoOF 4 .
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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".