Temperature- and pressure-dependent luminescence spectroscopy on the <i>trans</i>-[ReO<sub>2</sub>(pyridine)<sub>4</sub>]<sup>+</sup> complex Analysis of vibronic structure, luminescence energies, and bonding characteristics
Bibliographic record
Abstract
Resolved vibronic structure in electronic spectra provides a detailed view into how molecular structure changes after absorption or emission of a photon. We report temperature- and pressure-dependent luminescence spectra of trans-[ReO 2 (pyridine) 4 ]I. Low-temperature spectra reveal long vibronic progressions in the totally symmetric O=Re=O (907 cm 1 ) and Re-pyridine (211 cm 1 ) stretching modes, indicating large structural displacements along these normal coordinates. The luminescence band maximum is at ca. 15 500 cm 1 . Room-temperature spectra are somewhat less-resolved; however, intervals closely matching the O=Re=O frequency (~870 cm 1 ) persist at higher temperatures. The variable pressure spectra exhibit distinct changes in the vibronic patterns, and luminescence energies decrease by 16 ± 2 cm 1 /kbar (1 bar = 100 kPa). Low-temperature spectra are modeled using two-dimensional potential energy surfaces to represent the initial and final electronic states, from which the quantitative normal coordinate offsets can be determined. We then adapt this model to the room-temperature, pressure-dependent data where it is possible to determine how the offsets and other important spectroscopic parameters vary with the pressure-induced changes of the molecular structure. Key words: trans-[ReO 2 (pyridine) 4 ]I, low-temperature luminescence spectroscopy, high-pressure luminescence spectroscopy, vibronic structure, emitting state distortions.
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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) | 0.001 | 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) | 0.000 | 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 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".