Theoretical study on the structures and electronic spectra of C120On (n=1,2)
Bibliographic record
Abstract
ZINDO series calculations have been carried out to study the double-cage oxides C120On (n=1,2). The results show that the formation of a furan ring by the bridge-bond between the two cages connected the two C60 fullerene units and formed the C120O with C2v symmetry. C120O2 has two isomers with C2v symmetry depending on either 6–6 or 6–5 connection between the two cages. Two furan rings and a pure four-member ring form in this molecule. The formation of C120O assuages the constraint of epoxide structure in C60O, shortens the distance of the monomers, and produces some finite interaction between the two balls. More bonding in C120O2 shortens the distance of the two cages further and brings about stronger interaction. However, the two cages in C120On (n=1,2) behave somehow independently that the electronic spectra of C120On (n=1,2) are similar to those of C60. The 6–6 connection isomer of C120O2 is more stable; its spectra are in good agreement with those of the experiment. The calculated electronic spectra of C120O not only are in good agreement with the experiment in the ultraviolet region but also get some weak peaks in the visible region (>400 nm) not observed in experiment. © 2000 John Wiley & Sons, Inc. Int J Quant Chem 79: 291–307, 2000
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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 | 0.001 |
| Meta-epidemiology (narrow) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.001 | 0.001 |
| Research integrity | 0.001 | 0.000 |
| 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 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".