A comparison of the energetic and topological properties of weak interactions in molecular organic crystals
Bibliographic record
Abstract
Several molecular organic crystals [tetraphenylphosphonium squarate, bianthrone, and bis(benzophenone) azine] have been analyzed topologically following a multipole refinement of each compound. This has resulted in the complete characterization of all the weak interactions present in these systems (C-H···O, C-H···C, and C-H δ+ ··· δ+ H-C). Correlations have been found to exist between the energetic and topological properties for each type of interaction. The coexistence of the three types of interactions provides a unique opportunity to examine their energetic differences and similarities. This examination can also be used to help understand the complex nature of C-H δ+ ··· δ+ H-C type interactions, in particular those characterized as H–H bonds. All this leads to a better understanding of the role H–H bonds play in molecular organic crystals compared with other weak interactions such as hydrogen bonds and van der Waals interactions.Key words: energetics, multipole refinement, H–H bonds, hydrogen bonds.
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How this classification was reachedexpand
Full frame distilled prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.
Codex and Gemma teacher scores by category
| 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) | 0.000 | 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 teacher head, 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".