Characterization and Dynamic Properties for the Solid Inclusion Complexes of β-Cyclodextrin and Perfluorobutyric Acid
Bibliographic record
Abstract
The structural characterization of solid- and solution-state inclusion complexes (ICs) of β-cyclodextrin (β-CD; host) with perfluorobutyric acid (PFBA; guest) is presented in this study. Complexes in the solid state were prepared at various host/guest mole ratios (i.e., 1:1 and 2:1) using a modified dissolution method. Thermal analyses and multinuclear 13 C NMR methods employing direct polarization (DP) and cross-polarization (CP) techniques with magic angle spinning (MAS) and high-power 1 H/ 19 F decoupling were used to characterize the solid-state host–guest complexes. Unequivocal evidence of the formation of β-CD/PFBA inclusion compounds was provided using 19 F → 13 C CP/MAS NMR results. Powder X-ray diffraction reveals that PFBA forms a “cage-type” structure with β-CD, in which the guest adopts gauche and near-linear conformations in the 1:1 and 2:1 complexes, respectively, according to Fourier transform infrared spectroscopy results. Interpretation of the NMR splitting patterns of PFBA spectrum in solution reveals that PFBA undergoes fast rotation of the CF 3 group on a 3-fold axis, while the remainder of the chain experiences a significant C–C bond rotation; hence, it is not locked in a particular rotamer configuration. The distribution of the rotational and axial motions in the β-CD/PFBA complexes in the solid state as revealed by NMR relaxation dynamic studies is a function of the host/guest mole ratios and is determined by the binding geometry of the guest.
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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) | 0.001 | 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 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".