Ab initio calculations on C<sub>6</sub>H<sub>6</sub>···(HF)<sub><i>n</i></sub> clusters — X–H···π hydrogen bond
Bibliographic record
Abstract
MP2/6–311++G(d,p) calculations on C6H6···(HF)n clusters were performed and full optimizations were carried out for systems containing up to four HF molecules (n = 4) and calculations on the systems of C6v symmetry were carried out for up to six HF molecules (n = 6). Cooperativity effects were analyzed for these molecular aggregates. It was found that F–H···π and F–H···F hydrogen bonds exist for these complexes and those interactions are enhanced as the number of HF molecules increases. The cooperativity effects cause numerous changes in geometrical, energetic, and topological parameters, the latter ones derived from the quantum theory of atoms in molecules. Various correlations between the analyzed parameters are presented. There are meaningful differences between the molecular graphs for the fully optimized complexes and those for the linear complexes of C6v symmetry (for the latter, the linear chain of HF molecules is attached to a benzene molecule acting as the Lewis base). For the linear complexes, unique bond paths connect the H-attractor of the HF molecule and the ring critical point of the benzene molecule.
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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 | 0.001 | 0.001 |
| Meta-epidemiology (narrow) | 0.001 | 0.001 |
| Meta-epidemiology (broad) | 0.002 | 0.001 |
| Bibliometrics | 0.001 | 0.002 |
| Science and technology studies | 0.002 | 0.001 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.003 | 0.001 |
| Research integrity | 0.002 | 0.002 |
| Insufficient payload (model declined to judge) | 0.014 | 0.002 |
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".