Mechanochemical <i>Cis/Trans</i> Isomerization of a Metal Centre Involving a Metal‐Organic Halogen‐Bonded (MOXB) Cocrystal
Bibliographic record
Abstract
Abstract Halogen bonding enables the mechanochemical ball‐milling isomerization of an otherwise persistent cis ‐coordinated metal complex into the corresponding trans ‐isomer. The importance of halogen bonding for enabling the cis → trans isomerization of the metal centre is evidenced by real‐time in situ synchrotron powder X‐ray diffraction monitoring of the ball‐milling experiments that showed the transient appearance of a cis ‐geometry metal‐organic halogen‐bonded (MOXB) cocrystal, which is rapidly replaced by the corresponding trans ‐geometry one, with any excess, non‐halogen‐bonded cis ‐geometry complex being retained throughout the milling experiment. The importance of cocrystallization for cis → trans isomerization is supported by periodic density‐functional theory calculations which show that the process becomes notably more enthalpically favourable in the presence of the halogen bond donor. The presented work indicates that the formation of MOXB cocrystals can open the door to new, metal‐based responsive behaviours, different from those of parent solid‐state coordination complexes.
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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 | 0.001 |
| 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) | 0.001 | 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".