Photoisomerization-switchable second-order nonlinear optical responses of dithienylethene-containing boron derivatives: a theoretical study
Bibliographic record
Abstract
The switchable second-order nonlinear optical properties of a series of dithienylethene-containing boron compounds possessing reversible photochromic behavior have been systemically investigated based on density functional theory. The significant differences on the static first hyperpolarizabilities caused by the photoisomerization reaction confirm the switchable nonlinear optical behavior. Results show that the closed-ring 1c–4c possess large static first hyperpolarizabilitieswith respect to their corresponding open-ring 1o–4o, which is due to the better π-conjugation and a more obvious degree of charge transfer. Specifically, the static first hyperpolarizability values increase in the range of 2.4–5.2 times with the strengthening electron-withdrawing ability of the substituent R (R = H, CF3, NO2) on the pyridine and elongating the conjugated chains. It indicates that introducing boron-based functional groups to the dithienylethene monomer and modifying the pyridine ring can effectively improve the switching nonlinear optical responses.
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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) | 0.000 | 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 | 0.000 |
| 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".