β-Hydroquinone acetonitrile clathrate: insight into host–guest chemistry
Bibliographic record
Abstract
The development of cationic square-planar complexes of the heavier metals has emerged as an important theme in modern organometallic research, since such species are among the most active and widely used classes of homogeneous catalysts [1].However, the range of experimental conditions under which such cationic species can be employed is limited.Furthermore, the systematic design of cationic catalysts is complicated and can influence catalytic performance in a negative manner.In this context, a new class of neutral, cationic, and formally zwitterionic Rh(I) complexes featuring organic ligands have been prepared and structurally characterized [2].We will present here the accurate analysis of the charge density based on higher-intensity synchrotron radiation at 100 K for both Rh zwitterion (C25H37NPRh) and its analogous cation (C26H38F3NO3PRhS).Experimental deformation densities allow a first qualitative view of the nonspherical density and reveal fine details, coherent with the chemistry of the molecules.The topological analysis of the total electron density will be discussed.The accurate analysis of the charge density gives a better insight into the subtle electronic variations between the Rh cation and zwitterions as well as the specific origins of the differing reactivity properties of the structurally related cationic and zwitterionic Rh complexes.Experimental electron densities will be then compared to theoretical quantum chemistry calculations, in order to quantify the effects of polarization on the electron density and their contribution to intermolecular interaction energies.[1]
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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 | 0.000 | 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".