On the origin of circular dichroism in trigonal dihedral d<sup>6</sup> complexes of bidentate ligands containing only σ‐orbitals. A qualitative model based on a density functional theory study of Λ‐[Co(en)<sub>3</sub>]<sup>3+</sup>
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Bibliographic record
Abstract
Time-dependent density functional theory (TD-DFT) in conjunction with qualitative molecular orbital theory is employed to interpret the circular dichroism (CD) spectrum of Lambda-[Co(en)(3)](3+). The simulated spectrum based on TD-DFT is compared in details with the experimental data. Emphasis is put on a qualitative understanding of the origin of optical activity in sigma-bonded trigonal dihedral complexes with bidentate ligands in general. Rotatory strengths associated with the CD bands of both d-d transitions and ligand-to-metal charge transfer (LMCT) are interpreted based on the metal-ligand sigma-interactions. These interactions are in turn analyzed in terms of symmetry unique overlaps between metal d- and symmetry ligand-orbitals as well as the dependence of these overlaps on geometrical parameters of the complex.
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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 | 0.001 |
| Meta-epidemiology (narrow) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.001 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.000 | 0.001 |
| Insufficient payload (model declined to judge) | 0.000 | 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 it