Use of ab Initio Calculations toward the Rational Design of Room Temperature Ionic Liquids
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Bibliographic record
Abstract
Ionic liquids are gaining substantial interest as alternative reaction media. Despite the overwhelming amount of evidence suggesting a relationship between their structure and melting point, there still remains the problem of selectively choosing a particular ionic pair that will produce a liquid at room temperature. Ionic liquids based on 1-alkyl-3-methylimidazolium halides have been investigated using ab initio calculations utilizing Gaussian 98 and the 6-31G* and 6-31+G* basis sets. The calculated interaction energy was found to increase in magnitude with decreasing alkyl chain length at the Hartree−Fock level, although no trend was found to exist with increasing anionic radius. Correlations between melting point and interaction energy were investigated. Linear trends were found to exist in the 1- n -butyl-3-methylimidazolium (Bmim) halide series as well as the 1-alkyl-3-methylimidazolium iodide series.
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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 it