New Aryl‐Substituted 2,2′‐Bithiophenes: Synthesis, Optoelectronic Properties and DFT Studies
Bibliographic record
Abstract
Abstract Phenyl‐ and thien‐2‐yl‐[2, 2′‐bithiophen]‐5‐yl)(thiophen‐2‐yl)methanones were synthesized by the condensation of 2‐thienyldithioester with the corresponding methyl ketones followed by cyclization with 2‐bromoacetylthiophene. Also, condensation of 2‐thienyldithioester with methyl ketones followed by treatment with methyl iodide gave β‐thien‐2‐yl‐β‐methylthio‐α,β‐unsaturated ketones, which reacted with the Simmons‐Smith reagent to give corresponding 4‐phenyl‐ and thien‐2‐yl‐2,2′‐bithiophenes. The optoelectronic properties of these bithiophene derivatives were studied by UV‐Vis absorption, fluorescence spectroscopy and cyclic voltammetry. The lowest‐energy conformations of these new compounds in the ground and first excited states, the electronic origins of their UV‐Vis absorption and fluorescence emission bands, and related frontier molecular orbital (FMO) properties were elucidated by density functional theory (DFT) and time‐dependent density functional theory (TD‐DFT) calculations. Furthermore, these aryl‐substituted bithiophenes were treated with anhydrous ferric chloride to undergo oxidative polymerization, and the fluorescence properties of the resulting polymeric products are also reported herein.
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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".