Rotational Spectroscopy of the 2,2,3,3,3‐Pentafluoropropanol⋅⋅⋅Water Complex: Conformations and Large Amplitude Motions
Bibliographic record
Abstract
Abstract The 2,2,3,3,3‐pentafluoropropanol (PFP) monomer can exist in five conformations defined by the CCCO and CCOH dihedral angles: four mirror‐imaged pairs (G+g+/G‐g‐, G+g‐/G‐g+, G+t/G‐t, Tg+/Tg‐) and an achiral Tt form. We examined the conformational landscape of the PFP⋅⋅⋅water complex using chirped pulsed Fourier transform microwave spectroscopy and theoretical calculations. Rotational spectra of two PFP⋅⋅⋅water conformers, PFPG+g+⋅⋅⋅WH and PFPTg+⋅⋅⋅WH, and seven deuterated isotopologues of each, were assigned. Tunneling splittings were observed for both conformers and are attributed to the exchange of the bonded and non‐bonded hydrogen atoms of water. On the other hand, the tunneling splitting associated with the OH flipping motion in PFPTg+/Tg‐ appears to be quenched upon hydrogen bonding with water. The large amplitude motions associated with the water subunits were examined in detail to explain the very different magnitudes of the experimental and theoretical permanent electric dipole moment components. The study highlights the challenge in correctly identifying the conformers observed when large amplitude motions are involved. Quantum theory of atoms in molecules (QTAIM) and non‐covalent interaction (NCI) analyses, as well as electrostatic potential (ESP) calculations were carried out to explore the nature of the non‐covalent interactions and to appreciate the effects of fluorination.
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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".