Reevaluating the Stability and Prevalence of Conglomerates: Implications for Preferential Crystallization
Why this work is in the frame
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Bibliographic record
Abstract
Chiral resolution by preferential crystallization from a racemic or scalemic solution occurs by selective crystallization of a single enantiomer as a homochiral solid phase, known as a conglomerate. However, there is a prevailing perception that stable homochiral crystals are quite rare and are estimated to form in only 5–10% of all chiral compounds. In this work, the prevalence rate of stable conglomerates is reexamined using dispersion-corrected density-functional theory calculations for a collection of homochiral and heterochiral crystal pairs. The homochiral crystal is found to be the thermodynamically stable phase for 19% of the examined compounds. This value represents a lower bound of the prevalence rate since our sample is necessarily biased because the comparison is limited to cases where a stable heterochiral phase exists and does not include molecules with no reported heterochiral phase. Even so, this lower bound is two to four times higher than the often-quoted conglomerate prevalence rate, a value that is also based on (experimental) thermodynamic quantities. In addition, our results are used to reexamine Wallach’s rule and the close-packing principle. It is concluded that the prevalence of stable conglomerates has been underestimated, and, provided thermodynamic equilibrium drives the crystallization process, preferential crystallization has a much wider scope of applicability than previously assumed.
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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 | 0.001 | 0.002 |
| 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