The Relationship between Structure and Properties in Zn<sup>II</sup> Complexes of Bulky <i>N</i>,<i>N′</i>‐Diarylformamidinate <i>N</i>‐Oxides
Bibliographic record
Abstract
Abstract Homoleptic zinc(II) complexes ( 3a–3d ) of the bulky N , N′ ‐diarylformamidinate N ‐oxide ligands N ‐hydroxy‐ N , N′ ‐bis(2,6‐diisopropylphenyl)formamidine ( 2a ), N ‐hydroxy‐ N , N′ ‐bis(2,6‐dimethylphenyl)formamidine ( 2b ), N ‐hydroxy‐ N , N′ ‐bis(2‐isopropylphenyl)formamidine ( 2c ) and N ‐hydroxy‐ N , N′ ‐bis(2‐biphenyl)formamidine ( 2d ) were synthesized and characterized. Their solid‐state structures are presented together with their solution properties, as examined by NMR and UV/Vis spectroscopy, and cyclic voltammetry. Theoretical calculations [DFT and time‐dependent DFT (TD‐DFT)] were performed to assess and to rationalize the influence of ligand modification on the properties of the complexes: the highest occupied molecular orbital (HOMO), localized on the NCNO moiety, is less influenced by the substitution pattern, whereas the lowest unoccupied molecular orbital (LUMO), localized on the aryl ring with the O–N moiety, is directly affected; therefore, the optical band gap can be fine‐tuned for potential applications.
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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 | 0.002 | 0.002 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 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 | 0.001 |
| 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 itClassification
machine, unvalidatedMachine predicted; a candidate call from one teacher head, 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".