(Invited) Metallofullerenes, Fullerenes, and Fullertubes: Prediction of Structure Based on Anisotropic Polarizability and Chromatographic Retention Behavior
Bibliographic record
Abstract
Today, computed structures of fullerenes and fullertubes are readily obtained from Fowler’s spiral program.1 In addition, DFT parameters for fullerenes and fullertubes are readily calculated for these molecules, such as, UV-vis, Raman, and Polarizability. Especially important in this regard is their polarizability and anisotropic polarizability because they are related to the experimental HPLC chromatographic retention time and capacity factor, k′. Kappes and coworkers have mathematically described the effect of polarizabilities, dipole moments, and ionization potentials on these molecules.2 For fullerenes and metallofullerenes, the polarizability is directly proportional to the experimental chromatographic retention parameter, ln(tr/to). Further work by Sabirov3 indicates that anisotropic polarizability is an even better parameter for establishing subtle differences in fullerene structure. In 2021, Stevenson’s laboratory discovered a chemical separation approach that removes from consideration spheroidal and ellipsoidal fullerene cages leaving only tubular fullerenes or “fullertubes.”4 In this presentation, we will show examples where structure determination can begin and end with chromatographic retention time data coupled with DFT calculated parameters for pristine fullertubes, C100-C180. References: Fowler, Patrick W., and D. E. Manolopoulos. An Atlas of Fullerenes. Clarendon Press-Oxford, 1995. Fuchs, D.; Rietschel, H.; Michel, R. H.; Fischer, A.; Weis, P.; Kappes, M. M. Extraction and chromatographic elution behavior of endohedral metallofullerenes: Inferences regarding effective dipole moments. J. Phys. Chem. 1996, 100 (2), 725−72 Sabirov, D. S. The C70 Fullerene Adducts with Low Anisotropy of Polarizability are More Efficient Electron Acceptors for Organic Solar Cells. The Minimum Anisotropy Hypothesis for Efficient Isomer-Free Fullerene-Adduct Photovoltaics. J. Phys. Chem. 2016, 120 (43), 24667−24674. Stevenson, S.; Liu, X.; Sublett, D. M., Jr; Koenig, R. M.; Seeler, T. L.; Tepper, K. R.; Franklin, H. M.; Wang, X.; Huang, R.; Feng, X.;et al, Semiconducting and Metallic [5,5] Fullertube Nanowires: Characterization of Pristine D5h(1)-C90 and D5d(1)-C100. J. Am. Chem. Soc., 2021, 143 (12), 4593−4599.
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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) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.001 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.001 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.019 | 0.005 |
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".