Theoretical Investigation of Paramagnetic Diazabutadiene Gallium(III)−Pnictogen Complexes: Insights into the Interpretation and Simulation of Electron Paramagnetic Resonance Spectra
Bibliographic record
Abstract
The electronic structures and the spin density distributions of the paramagnetic gallium 1,4-diaza(1,3)butadiene (DAB) model systems [((t)Bu-DAB)Ga(I)[Pn(SiH3)2]]* and the related dipnictogen species [((t)Bu-DAB)Ga[Pn(SiH3)2]2]* (Pn = N, P, As) were studied using density functional theory. The calculations demonstrate that all systems share a qualitatively similar electronic structure and are primarily ligand-centered pi-radicals. The calculated electron paramagnetic resonance (EPR) hyperfine coupling constants (HFCCs) for these model systems were optimized using iterative methods and were used to create accurate spectral simulations of the parent radicals [((t)Bu-DAB)Ga(I)[Pn(SiMe3)2]]* (Pn = N, P, or As) and [((t)Bu-DAB)Ga[Pn(SiMe3)2]2]* (Pn = P or As), the EPR spectra of which had not been simulated previously due to their complexity. Excellent agreement was observed between the calculated HFCCs and the optimum values, which can be considered the actual HFCCs for these systems. The computational results also revealed inconsistencies in the published EPR data of some related paramagnetic group 13-DAB complexes.
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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 | 0.000 | 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 | 0.001 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.001 | 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; 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".