Density functional theory investigations on the binding modes of amidoximes with uranyl ions
Bibliographic record
Abstract
Density functional theory (DFT) calculations have been carried out to examine the relative facilities of different coordination modes of aromatic amidoximes (AOs) with UO2(NO3)2. Various η(1)-, η(2)- and chelated κ(2)-coordination modes of the possible neutral AO, tautomerized neutral (TAO, with the hydroxylic hydrogen transferring to the oximic nitrogen atom) and anionic amidoxime (AAO, formed by the deprotonation of AO) were examined. The results indicate that η(1)-O of the TAO and η(1)-O/η(2)-NO of AAO are the most plausible coordination modes. Three types of uranyl complexes, i.e. UO2(NO3)2(TAO)(AAO), UO2(NO3)2(AAO)2 and UO2(EtOH)2(AAO)2 are the predominant binding structures. The good consistency between the calculation results and the experimental observations verifies the proposed conclusions.
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How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.001 | 0.001 |
| Meta-epidemiology (narrow) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.002 | 0.001 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.004 | 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 source (direct Gemma or distilled Codex), 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".