Modifying conformational distribution of chiral tetrahydro-2-furoic acid through its interaction with water: a rotational spectroscopic and theoretical investigation
Bibliographic record
Abstract
Rotational spectrum of a binary complex formed between tetrahydro-2-furoic acid (THFA) and water was measured using a chirped pulse Fourier transform microwave spectrometer. A comprehensive theoretical conformational search procedure was carried out using CREST, a conformational searching tool, and DFT calculations to aid the spectral assignment and interpretation. The final conformer ensemble is classified into two structural groups: Type 1 conformers showing a classic carboxylic acid monohydrate structure with two strong hydrogen-bonds formed between the COOH group of cis-THFA and water, and the much less stable Type 2 conformers with trans-THFA and weaker intermolecular interactions with water. The 'cis-' and 'trans-' labels refer to the configurations where the carboxylic C[double bond, length as m-dash]O and OH functional groups are on the same or opposite side, respectively. Only the two most stable Type 2 conformers containing trans-THFA I and II were observed experimentally in a neon jet expansion with an abundance ratio of 1 : 1. This relative abundance observation differs greatly from that of the THFA monomer, i.e. with trans-THFA I : trans-THFA II : cis-THFA III of 10 : 1 : 1 in a neon jet expansion, reported previously. The observation indicates a kinetically controlled formation process of different types of the monohydrates in a jet expansion, whereas a thermodynamically controlled process dominates within each type of structures. The relative stability of the THFA ring conformations is altered by interaction with water, showing a noticeable water induced conformational preference.
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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 | 0.000 |
| 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".