Rationalizing oligomerization in dimethylindium(iii) chalcogenolates (Me2InER′) (E = O, S, Se): A structural and computational study
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Bibliographic record
Abstract
The effect on oligomerization of increased steric bulk in dimethylindium(III) chalcogenolates (Me(2)InER') (E = O, S, Se) has been examined. The facile reaction of Me(3)In with a series of phenols, thiophenols and selenophenols afforded the compounds [Me(2)InO(C(6)H(5))](2) (1), [Me(2)InO(2,6-Me(2)C(6)H(3))](2) (2), Me(2)InO(2,4,6-tBu(3)C(6)H(3)) (3), [Me(2)InS(C(6)H(5))](infinity) (4), [Me(2)InS(2,4,6-tBu(3)C(6)H(3))](infinity) (6), [Me(2)InSe(C(6)H(5))](2) (7), [Me(2)InSe(2,4,6-Me(3)C(6)H(3))](infinity) (8) and [Me(2)InSe(2,4,6-tBu(3)C(6)H(3))](infinity) (9). All compounds have been characterized by elemental analysis, melting point, FT-IR, FT-Raman, solution NMR, and X-ray crystallography. The structures of 1-2 are dimeric via short intermolecular In-O interactions, yielding a symmetric In(2)O(2) unit and a distorted tetrahedral C(2)O(2) bonding environment for indium. Increasing steric bulk in 3 results in the isolation of a monomeric species, exhibiting a distorted trigonal planar C(2)O bonding environment for indium. In contrast to 1, the thiolate analogue 4 exhibits a polymeric structure via mu(2)-SPh groups and a distorted tetrahedral C(2)S(2) bonding environment for indium. Increasing steric bulk resulted in the formation of a chain of weakly coordinated monomers via intermolecular In...S interactions in [Me(2)InS(2,4,6-tBu(3)C(6)H(2))](infinity) (6). Although 7 shows a dimeric species similar to 1, the 2,4,6-trimethyl substituted selenolate analogue 8 exhibits a polymeric structure, while the -Se-2,4,6-tBu(3)C(6)H(3) analogue (9) showing a similar structure to 6. Comparison to previously reported structures of diorganoindium chalcogenolates demonstrates the importance of the methyl substituents on indium in facilitating the isolation of higher (non-dimeric) oligomers. Theoretical calculations demonstrate the significance of altering the R and R' groups and E on the degree of oligomerization in [R(2)InER'](n) species.
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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 | 0.000 | 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) | 0.002 | 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