Polymorphism, Structure, Guest Conformation, and Dynamics in the Inclusion Compound of 1,2-Dichloroethane with Tris(5-acetyl-3-thienyl) Methane: a Combined Single Crystal and Powder X-ray Diffraction, <sup>13</sup>C CP/MAS, and <sup>2</sup>H NMR Study
Bibliographic record
Abstract
Various physicochemical characterization techniques were used to study the structure and guest dynamics of the 1,2-dichloroethane/tris (5-acetyl-3-thienyl) methane (TATM) inclusion compound. This complex was observed to crystallize in two forms, a triclinic P -1 structure and a less usual monoclinic P 2 1 / c form. The X-ray structures indicate that the TATM molecules form “bottleneck” channels parallel to the crystallographic c axis in both forms and that the guests exist exclusively in the trans form. Solid-state deuterium NMR spectroscopy was used to study the dynamics of the 1,2-dichloroethane- d 4 guest in the triclinic form. The simplest model consistent with the experimental NMR spectra was based on internal rotation about the C−C bond (a trans/gauche conformational equilibrium). As this was not consistent with the X-ray structure, another model was developed where the trans conformer performs 180° flips about an axis through the center of symmetry of the guest and perpendicular to the Cl−C−C−Cl plane. The important point to be taken from this work is that complementary methods are often necessary to discriminate between motional models based on a single technique, and that the simplest model is not necessarily correct.
Fetched live from OpenAlex and de-inverted. Abstracts are not stored in this database: the inverted indexes are 8.6 GB of the frame’s 9.3 GB of text, and the host has 13 GB free.
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 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.001 |
| 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 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".