Halogen bond interactions enhanced by sodium bonds — Theoretical evidence for cooperative and substitution effects in NCX···NCNa···NCY complexes (X = F, Cl, Br, I; Y = H, F, OH)
Bibliographic record
Abstract
Quantum chemical calculations are performed to study cooperativity and substituent effects between halogen bond and sodium bond interactions in NCX···NCNa···NCY complexes, where X = F, Cl, Br, I and Y = H, F, OH. These effects are studied in terms of equilibrium geometry, interaction energy, 15 N nuclear magnetic resonance (NMR) parameters, and electron density analysis of the complexes at the MP2/aug-cc-pVTZ level. The X···N and Na···N bond lengths in the ternary systems are always shorter than those in the corresponding dyads. In each triad, the decrease in the halogen bond length is far greater than that of the sodium bond. In all triads studied, a favorable cooperativity is found with values that range between –0.30 and –1.72 kcal/mol. It is revealed that NMR parameters at the site of the nitrogen atom of the NCNa molecule can be regarded as a good description to quantify the degree of cooperative effects in the NCX···NCNa···NCY systems. The nature of halogen bond and sodium bond interactions of the complexes is analyzed using parameters derived from the quantum theory of atoms in molecules methodology and energy decomposition analysis.
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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 | 0.001 |
| 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 | 0.000 |
| 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".