Conformers of the α-Pinene···Water Complex and Their Atmospheric Impacts: Insights from Rotational Spectroscopy
Bibliographic record
Abstract
Biogenic volatile organic compounds such as α-pinene significantly influence atmospheric chemistry and secondary organic aerosol formation. Through broadband chirped pulse Fourier transform microwave spectroscopy and electronic structure calculations, we identified two conformers of the α-pinene···water complex, differentiated by the position of the water molecule relative to the π-bond of α-pinene. Dihedral angle energy scans revealed shallow minima with low barriers, suggesting rotational flexibility of the water molecule about the O-H···π bond. Classical transition state theory calculations demonstrate that hydration lowers the activation energy for α-pinene ozonolysis, leading to a significant increase in the bimolecular rate constant. Given the substantial atmospheric emissions of α-pinene, the formation of α-pinene···water complexes could enhance its reactivity with ozone, influencing secondary organic aerosol formation and other atmospheric processes. This study provides a detailed structural and dynamical analysis of the α-pinene···water complex, offering insights into the unique intermolecular interactions present and their potential impact on atmospheric chemistry.
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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 | 0.000 |
| 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".