Cooperative effects in hydrogen bond and pnicogen bond: a comparative study
Bibliographic record
Abstract
A comparative study of the cooperative effects of hydrogen and pnicogen bonding on open-chain clusters of (PH2CN)n=2–7 and (HCN)n=2–7 is performed at the MP2/6-311++G(d,p) level of theory. These effects are studied in terms of geometric and energetic properties, electron density analysis, and 15N chemical shielding parameters of the clusters at the MP2/6-311++G** level. The intermolecular distances observed in the (HCN)n clusters exhibit quite larger bond contractions than those found in the (PH2CN)n clusters. Our results strongly suggest that cooperative effects induced by pnicogen and hydrogen bonds are significant in both linear PH2CN and HCN clusters, respectively. They also provide some evidence that these effects seem to reach a limit for a relatively small number of monomers. The n-dependent variation in the 15N chemical shielding tensor should serve as a useful signature of cooperativity effects in the PH2CN and HCN clusters.
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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) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.001 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.001 | 0.001 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.002 | 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".