Density functional theory study of electric field effects on the isomerization of a photochromic molecular switch based on 1,2-dithienylethene
Bibliographic record
Abstract
Structural and electronic properties of 1,2-bis(5-methyl-[2,2′-bithiophen]-4-yl)cyclopent-1-ene in closed form and open form under various external electric field with strengths, 0, 10 × 10−4, 20 × 10−4, 30 × 10−4, 40 × 10−4, and 50 × 10−4 a.u., were studied using the DFT-B3LYP/6-31G* method. As a positive index, structural parameters, length of the photoisomers, and the electronic spatial extents are almost stable at different external electric fields. The UV-Vis electronic spectrum based on time-dependent density functional theory indicated that the HOMO → LUMO transition in the closed form under different electric field strengths is strongly allowed, whereas is very weak in the open form. Electronic response parameters such as the HOMO−LUMO gap, electric dipole moment, and polarizability showed that electric conductivity of the closed form at different field strengths is greater than in the open form. Results of electronic density of states show that at high external electric field, the conductivity of the open form and closed form will be probably equal and switching behavior cannot be observed. Isomerization of the closed form to the open form at different external electric fields can be considered as exothermic and spontaneous.
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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 | 0.001 |
| 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 | 0.001 | 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".