Neptunium(VII) in high-ionic-strength alkaline solutions — [NpO <sub>2</sub> (OH) <sub>4</sub> ] <sup>1–</sup> or [NpO <sub>4</sub> (OH) <sub>2</sub> ] <sup>3–</sup> ?
Bibliographic record
Abstract
Relativistic density functional theory (ZORA-PBE, COSMO solvation) is used to address the title question, based on comparison with recent experimental data ( 1 ). Structural data (bond lengths), vibrational frequencies, and 17 O NMR chemical shifts are used to prove that [NpO 4 (OH) 2 ] 3– is the predominant species in high-ionic-strength alkaline solutions of Np VII . Neptunium(VII) complexes have stronger bonds than their formally isoelectronic uranium(VI) analogues. The experimentally observed 300 ppm shift in 17 O chemical shifts between the known [UO 2 (OH) 4 ] 2– and Np VII solution is shown to be partly a function of the central metal (Np VII vs. U VI ) and not of the coordination environment (tetraoxo vs. dioxo). Comparing, for a given An (U VI or Np VII ), actinyl complexes [AnO 2 X 4 ] 2–/1– , X = Cl, F, OH, a decreasing strength of the axial actinyl bond is observed that is traced to electronic factors (equatorial π-competition).
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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) | 0.003 | 0.003 |
| Meta-epidemiology (broad) | 0.003 | 0.002 |
| Bibliometrics | 0.001 | 0.003 |
| Science and technology studies | 0.002 | 0.001 |
| Scholarly communication | 0.001 | 0.002 |
| Open science | 0.003 | 0.000 |
| Research integrity | 0.002 | 0.006 |
| Insufficient payload (model declined to judge) | 0.001 | 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; both teacher heads agree on what is shown here.
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".