The Interaction Nature of Br-with 1-(4-Butylamino)-3-Methyl Imidazolium
Bibliographic record
Abstract
An ionic liquid (IL) interaction system of Br- with 1-(4-butylamino)-3-methyl imidazolium([Bamim]+) were investigated using B3LYP and MP2 methods at 6-311++G** level. Three possible stable geometry structures of this IL system were optimized. The energies of these three structures and ion-pair considering zero point energy (ZPE) and basis sets superposition energy (BSSE) correction were calculated. The results show that the interactions between ([Bamim]+) and Br- are mainly hydrogen bonds(H-bonds); the interaction energies between ion-pairs are larger than -350KJ/mol, which are far beyond those of H-bonds; the interaction nature of Br- with cation is studied based on natural bond orbital (NBO) calculation and the results show that the electrostatic attraction force plays a very important role in the interaction energy between ion-pair.
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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) | 0.000 | 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 | 0.001 | 0.000 |
| 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".