DFT studies of the σ-donor/π-acceptor properties of [SnCB<sub>10</sub>H<sub>11</sub>]<sup>–</sup> and its relationship to [SnCl<sub>3</sub>]<sup>–</sup>, CO, PF<sub>3</sub>, [SnB<sub>11</sub>H<sub>11</sub>]<sup>2–</sup>, SnC<sub>2</sub>B<sub>9</sub>H<sub>11</sub>, and related SnC<sub>2</sub>B<sub>n</sub>H<sub>n+2</sub> compounds
Why this work is in the frame
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Bibliographic record
Abstract
The 1,2-carbastanna-closo-dodecaborate, [SnCB 10 H 11 ] – , was found via DFT calculations to have intermediate σ-donor/π-acceptor properties between those of [SnB 11 H 11 ] 2– and 3,1,2-SnC 2 B 9 H 11 , and quite similar HOMO and LUMO energies and shapes to those of [SnCl 3 ] – , which is a stronger σ-donor and weaker π-acceptor than CO or PF 3 . The non-carbon containing cluster [SnB 11 H 11 ] 2– is shown to be a very strong donor, whereas the dicarbon cluster 3,1,2-SnC 2 B 9 H 11 is a poor σ-donor but good Lewis acid, consistent with experimental results. Thus, these systems can be tuned across a very wide range via isolobal replacement of [BH] – for CH vertices. The higher negative charge in the non-carbon-containing systems, as well as the fact that boron is more electropositive than carbon, contribute to the increased energies of both HOMO and LUMO in the stannaboranes compared to the stannacarboranes, explaining their relative donor and acceptor properties.Key words: DFT calculations, tin, borane cluster.
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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 | 0.013 | 0.015 |
| Meta-epidemiology (narrow) | 0.017 | 0.018 |
| Meta-epidemiology (broad) | 0.020 | 0.009 |
| Bibliometrics | 0.008 | 0.015 |
| Science and technology studies | 0.010 | 0.016 |
| Scholarly communication | 0.004 | 0.008 |
| Open science | 0.013 | 0.006 |
| Research integrity | 0.013 | 0.022 |
| Insufficient payload (model declined to judge) | 0.000 | 0.001 |
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