Cu(I)-2,9-dimethyl-1,10-phenanthroline: Density functional study of the structure, vibrational force-field, and excited electronic states
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Bibliographic record
Abstract
Nonlocal hybrid density functional theory method is used to study the structure and force field of the copper(I)–diphenanthroline cation. It is demonstrated that it possesses D2d symmetry in the S0 state, however, deformations to D2 symmetry with rotated phenanthroline rings are not costly energetically and, in fact, such D2 structure is the minimum of the T1 state. Time-dependent DFT method is utilized to calculate the excited electronic states and the visible and UV absorption spectrum. It is shown that the S3 state of B2 symmetry and of metal-to-ligand charge transfer (MLCT) character, is responsible for the ca. 470 nm visible absorption band, while dipole transitions to the S1 and S2 states are symmetry forbidden. We find four triplet electronic states closely spaced and lying just below the S1 state. The ordering and spacing of the lowest triplet and singlet excited states nicely explains the properties of the observed photoluminescence. The calculated maximum of photoluminescence of 759 nm is in a good agreement with the experiment (ca. 730 nm).
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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 | 0.000 | 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 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.001 |
| Insufficient payload (model declined to judge) | 0.000 | 0.000 |
Machine scores (provisional)
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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