Calculations on the electronic structure and nonlinear second-order susceptibilities of fulleropyrrolidinetetrathiafulvalene(C<sub>60</sub>PYTTF) based on donorbridgeacceptor dyads
Bibliographic record
Abstract
The semiempirical INDO calculations were carried out to investigate the charge-transfer interaction and to evaluate the second-order nonlinear susceptibilities for a series of fulleropyrrolidinetetrathiafulvalene(C 60 PYTTF) dyads, C 60 PY, and C 60 PY-(CH=CH) n -TTF (n = 06). The equilibrium geometries, electronic structures, and UVvis spectra of these C 60 PYTTFs DBA dyads were determined by using ZINDO methods. On the basis of electronic spectra, we calculated the β for the dyads using the ZINDO-SOS expression, and found that these dyads have relatively large β. The calculated values of β are 48.78, 62.34, 97.90, 123.24, 183.78, 189.43, 193.45, 195.82 × 10 30 esu for C 60 PY and C 60 PY-(CH=CH) n -TTF (n = 06), respectively, which shows the enhancing effect when TTF is introduced. The β significantly increases as n increases from 03; and it tends to be saturated in the end.Key words: ZINDO-SOS, CI, structure, spectra, C 60 PYTTF.
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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 | 0.000 | 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 | 0.001 |
| Insufficient payload (model declined to judge) | 0.005 | 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".