Synthesis, characterization, crystal structure and DFT calculations of dysprosiumIII - (E)-ethyl-4-(2-hydroxybenzylidene amino)benzoate
Bibliographic record
Abstract
The luminescent title complex with the formula [Dy(NO 3 ) 3 L 3 (H 2 O)] . C 2 H 5 OH; C 34 H 38 DyN 5 O 17 ( L = ethyl ( E )-4-((2-hydroxybenzylidene)amino)benzoate) ( 1 ) has been prepared and characterized by means of single-crystal X-ray diffraction, FTIR, UV–vis and PL. The Schiff-base ligands are in a zwitterionic form and coordinate through the phenolic oxygen only. The X-ray single-crystal structure of it is described, complex 1 crystallizes in the triclinic space group Pbca . The unit cell parameters are a = 13.7212(5) b = 17.7079(7) c = 31.1562(12) Å, α = 90, β = 90, γ = 90 °, V = 7570.1(5) Å 3 , Z = 8 completeness = 0.989, Θ max = 24.999, 20,193 reflections collected, 6599 independent reflections, R = 0.0355, wR 2 = 0.0705, S = 1.008, parameters = 523, T = 118 K. The capped square antiprismatic arranged dysprosium ion coordination sphere includes three bidentate nitrate groups, two ligands L, that coordinate via their oxygen atoms, and one molecule of water. Furthermore, the chemical structure of complex 1 has been optimized using the PBE-D3BJ/def2-SVP level of theory where ethanol is included as an implicit solvent to mimic the experimental environment. Finally, the complex 1 poses as a potential candidate for light emitting material as it luminous brilliantly in the visible region.
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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 | 0.000 | 0.000 |
| 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 | 0.000 |
| Insufficient payload (model declined to judge) | 0.003 | 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".