Structures, Theoretical Vibrational Frequency and <sup>1</sup>H-NMR Spectral Analysis of Pyrazine-Dibenzylsulfoxide Platinum(II) Complexes
Bibliographic record
Abstract
Mixed-ligand Pt(II) complexes containing pyrazine (C 4 N 2 H 4 , pz) and dibenzyl sulfoxide [C 6 H 5 CH 2 ) 2 SO, DBzSO] ligands have been studied using density functional theory (DFT) methods with a particular emphasis on the theoretical 1 H-NMR spectra of the methylene protons. The DFT optimization calculations on Pt(DBzSO)Cl 2 (pz) and {Pt(DBzSO)Cl 2 } 2 (pz) predicted the structure parameters, vibrational frequency and 1 H-NMR spectra. Different structures of DBzSO will affect the bond lengths and angles in the complexes, except for the pz ligands. The [shift (Pt(II)complex) -shift (sulfoxide) ] values of trans-Pt(DBzSO)(pz)Cl 2 were smaller than those for cis-Pt(DBzSO)(pz)Cl 2 and the calculation results appear to be reasonable. The 1 H-NMR spectra of the methylene protons of cis- and trans-{Pt(DBzSO)Cl 2 } 2 (pz) indicate that these two structures have high symmetry.
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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 | 0.001 | 0.001 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.000 |
| Bibliometrics | 0.001 | 0.001 |
| 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) | 0.012 | 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".