Broadband Microwave Spectra of Perfluorophenol and Isotopologues

895 spectral lines for the perfluorophenol parent molecule and 405 transitions for singly substituted isotopologues were recorded between 7.5–17.5 GHz and 26–40 GHz under jet-cooled conditions. The dataset, created by Blair A. Welsh, contains assigned transitions used to analyze OH internal rotation tunneling and Coriolis-like coupling. It was last updated in April 2026.

Use Cases

• Fit rotational constants and tunneling splittings from assigned transition frequencies to model molecular structure.
• Analyze the 24.826 MHz tunneling splitting on a-type transitions to characterize the V2 potential for OH internal rotation.
• Compare transition frequencies of 13C and 18O isotopologues to study kinetic asymmetry effects on tunneling quenching.
• Validate discrete-variable reference (DVR) calculations by comparing predicted and experimental Fab coupling terms for Kc=1,2 levels.

Strengths

• Contains 895 assigned spectral lines for the primary molecule, providing a dense rotational spectrum.
• Includes 405 additional transitions for 13C and 18O isotopologues, enabling isotopic comparison.
• Spectra recorded under jet-cooled conditions, reducing thermal broadening for precise frequency measurement.

Limitations

• Small dataset scale at 4.4 MB, limiting extensive statistical or machine learning analysis.
• Transitions between tunneling levels for the meta-13C isotopologue could not be assigned, creating a data gap.
• Limited to the gas-phase spectroscopy of a single molecule, reducing generalizability.

Provenance

Source

Blair A. Welsh via figshare.

Collection Method

Broadband microwave spectroscopy recorded under jet-cooled conditions in the gas phase.

Freshness

Last updated in April 2026, indicating recent availability.