Preparation and DFT Studies of κ2C,N-Hypercoordinated Oxazoline Organotins: Monomer Constructs for Stable Polystannanes
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Bibliographic record
Abstract
Tetraorganotin tin(IV) compounds containing a flexible or rigid (4: Ph3Sn-CH2-C6H4-R; 7: Ph3SnC6H4-R, R = 2-oxazolinyl) chelating oxazoline functionality were prepared in good yields by the reaction of lithiated oxazolines and Ph3SnCl. Reaction of 7 with excess HCl resulted in the isolation of the tin monochlorido compound, 9 (ClSn[Ph2]C6H4-R). Conversion of the triphenylstannanes 7 and 4 into their corresponding dibromido species was successfully achieved from the reaction with Br2 to yield 10 (Br2Sn[Ph]C6H4-R) and 11 (Br2Sn[Ph]-CH2-C6H4-R), respectively. X-ray crystallography of 4, 7, 9, 10, and 11 reveal that all structures adopt a distorted trigonal bipyramidal geometry around Sn in the solid state. Compound 4, with an additional methylene spacer group, displays a comparatively long Sn–N bond distance compared to the dibromido tin species, 11. Several DFT methods were compared for accuracy in predicting the solid-state geometries of compounds 4, 7, 9–11. Compounds 10 and 11 were further converted into the corresponding dihydrides (12: H2Sn[Ph]C6H4-R, 13: H2Sn[Ph]-CH2-C6H4-R), via Br–H exchange, in high yield by reaction with NaBH4. Polymerization of 12 or 13 with a late transition metal catalyst produced a low molecular weight polystannane (14: –[Sn[Ph]C6H4-R]n–, Mw = 10,100 Da) and oligostannane (15: –[Sn[Ph]-CH2-C6H4-R]n–, Mw = 3200 Da), respectively.
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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) | 0.000 | 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) | 0.000 | 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 it