An ab initio and TD-DFT study of solvent effect contributions to the electronic spectrum of Nile Red
Bibliographic record
Abstract
A CIS and TD-DFT study using a polarizable continuum solvent model has been conducted to assess non-specific solvent effects on the spectral shifts in Nile Red (NR). The results in this paper show that the electronic band shifts of Nile Red are a consequence of both a field effect on the transition energy and an effect due to a solvent induced geometry change. The S0-->S1 transition experiences a large red-shift with increasing solvent polarity but is relatively insensitive to geometric change. The TD-B3LYP assessment of the S0-->S2 transition yields a blue shift with increasing solvent polarity but a red shift due to the solvent induced geometry change. Ground state dipole moments and polarizabilities are also shown to increase with solvent polarity. CIS optimization of the first excited state of NR is reported, but the solvent effects suggest a locally excited state may have been obtained. Further studies are needed to assess the role of a TICT state.
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How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| 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 | 0.001 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.000 | 0.001 |
| Insufficient payload (model declined to judge) | 0.002 | 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 source (direct Gemma or distilled Codex), 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".