Synthesis, Characterization, and Lewis Acid Behavior of [W(NC<sub>6</sub>F<sub>5</sub>)F<sub>4</sub>]<i><sub><i>x</i></sub></i> and Computational Study of W(NR)F<sub>4</sub> (R = H, F, CH<sub>3</sub>, CF<sub>3</sub>, C<sub>6</sub>H<sub>5</sub>, C<sub>6</sub>F<sub>5</sub>), W(NC<sub>6</sub>F<sub>5</sub>)F<sub>4</sub>(NCCH<sub>3</sub>), and W(NC<sub>6</sub>F<sub>5</sub>)F<sub>4</sub>(NC<sub>5</sub>H<sub>5</sub>)<i><sub><i>n</i></sub></i> (<i>n</i> = 1, 2)
Bibliographic record
Abstract
Amorphous [W(NC 6 F 5 )F 4 ] x has been synthesized by the reaction of [C 5 H 5 NH][W(NC 6 F 5 )F 5 ] with AsF 5 in CH 2 Cl 2 . The reaction of [W(NC 6 F 5 )F 4 ] x with CH 3 CN yields monomeric W(NC 6 F 5 )F 4 (NCCH 3 ), whereas reaction with a sub-2-fold excess of C 5 H 5 N in CH 3 CN results in quantitative conversion to W(NC 6 F 5 )F 4 (NC 5 H 5 ). Meanwhile, the reaction of W(NC 6 F 5 )F 4 (NCCH 3 ) with a large excess of C 5 H 5 N results in the precipitation of W(NC 6 F 5 )F 4 (NC 5 H 5 ) 2 . These compounds have been characterized in the solid state by Raman spectroscopy and in solution by multinuclear NMR spectroscopy. The crystal structures of W(NC 6 F 5 )F 4 (NCCH 3 ) and W(NC 6 F 5 )F 4 (NC 5 H 5 ), as well as improved structures of WOF 4 (NC 5 H 5 ) n ( n = 1, 2), have been obtained at low temperatures. Furthermore, density functional theory (DFT-B3LYP) calculations have been conducted on the W(NR)F 4 (R = H, F, CH 3, CF 3, C 6 H 5, C 6 F 5 ) series as well as W(NC 6 F 5 )F 4 (NCCH 3 ) and W(NC 6 F 5 )F 4 (NC 5 H 5 ) n ( n = 1, 2), providing optimized gas-phase geometries, vibrational frequencies, molecular orbitals, fluoride-ion affinities, and natural bond orbital (NBO) analyses.
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 | 0.025 | 0.012 |
| Meta-epidemiology (narrow) | 0.051 | 0.060 |
| Meta-epidemiology (broad) | 0.045 | 0.023 |
| Bibliometrics | 0.019 | 0.039 |
| Science and technology studies | 0.021 | 0.024 |
| Scholarly communication | 0.015 | 0.023 |
| Open science | 0.032 | 0.027 |
| Research integrity | 0.038 | 0.048 |
| Insufficient payload (model declined to judge) | 0.000 | 0.012 |
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; both teacher heads agree on what is shown here.
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".