Spectroscopic exhibitions of large-amplitude motions in halogen-containing coordination systems
Bibliographic record
Abstract
The spectroscopic exhibitions of the structural non-rigidity effects in the series of the complex molecular systems with a few large amplitude motions are investigated with the application of the combination of original experimental and theoretical approaches which were tested by us earlier for the study of the floppy molecules. The characteristic times of intramolecular rearrangements are estimated for the fluorocontaining compounds having the most structural non- rigidity among the R<SUB>2</SUB>NPX<SUB>2</SUB> (R equals Me, Et; X equals F, Cl, Br) systems. Using ab initio calculations of the potential energy surfaces, the tendency of the MeOPX<SUB>2</SUB> (X equals F, Cl) molecules is revealed with respect to two kinds of the large amplitude motions. They are internal rotations of the CH<SUB>3</SUB> group around the C-O bond and rotations of the CH<SUB>3</SUB> and PX<SUB>2</SUB> groups relative to the P-O bond. On the basis of the nonempirical dynamic calculations, the features of the vibrational spectrum of the MeSiF<SUB>3</SUB> molecule are studied for the region of the torsion vibrations of the CH<SUB>3</SUB> and SiF<SUB>3</SUB> groups around the C- Si bond.
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 | 0.001 | 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 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".