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(C60PYTTF) dyads, C60PY, and C60PY-(CH=CH)n-TTF (n = 06). The equilibrium geometries, electronic structures, and UVvis spectra of these C60PYTTFs 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 × 1030 esu for C60PY and C60PY-(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, C60PYTTF.
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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) | 0.003 | 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".