Tetrathiafulvalene-Based Materials for Organic Field Effect Transistors. Inspection of Their Semiconductor Properties by Means of Molecular Spectroscopy and Quantum Chemistry
Bibliographic record
Abstract
The absorption and emission electronic and vibrational Raman spectra of a series of tetrathiafulvalene compounds have been recorded, assigned with the guide of density functional theory calculations, and interpreted according to their chemical nature of the introduced modifications of the tetrathiafulvalene unit. It turns out that the highest occupied molecular orbital energy can be stabilized while the lowest unoccupied molecular orbital energy is much less affected by substitution of TTF. Importantly, the substitution of tetrathiafulvalene leads to organic materials more resistant to oxidation and operational degradation. The vibrational Raman spectra have been also compared with that of the tetrathiafulvalene unit mainly focusing on the molecular structures. A vibrational splitting in the main lines of the spectra of these derivatives has been recognized and interpreted. The most prominent Raman lines of the spectra combined with the geometrical neutral → cation evolution have been related with the vibrational reorganization energy. These vibrational reorganization energies have been calculated and the trend identified with the behavior of the main Raman lines of the solid-state spectra. Relationships between the strongest Raman lines, the modes with the highest Frank−Condon activities and the vibrational modes with the main contributions to the inner-sphere reorganization energy (i.e., molecular mechanism for relaxing or dissipating energy excess or excitations) have been established. The realization of the connection among these magnitudes supposes a novelty in the field.
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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 | 0.001 | 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) | 0.000 | 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".