Microwave Spectra of Perfluorophenol for Tunneling and Isotopologue Analysis

895 spectral lines were assigned to the perfluorophenol parent molecule from broadband microwave spectroscopy between 7.5–40 GHz. The dataset includes 405 assigned transitions from singly substituted carbon-13 and oxygen-18 isotopologues, recorded under jet-cooled gas-phase conditions. It was contributed by Blair A. Welsh and last updated in April 2026.

Use Cases

• Analyze the OH tunneling splitting of 24.826 MHz observed on a-type transitions to model internal rotation potentials.
• Compare assigned transitions of carbon-13 and oxygen-18 isotopologues to study kinetic asymmetry and tunneling quenching.
• Validate discrete-variable reference (DVR) calculations predicting tunneling splitting and Coriolis-like coupling term Fab with 3% accuracy.
• Identify rotational levels in the 0+ and 0– tunneling states shifted by Coriolis-like mixing, particularly for Kc = 1,2 quantum numbers.

Strengths

• Contains 895 assigned spectral lines for the primary perfluorophenol molecule.
• Includes 405 assigned transitions for two isotopologues (carbon-13 and oxygen-18) in natural abundance.
• Spectra cover a broad frequency range from 7.5 GHz to 40 GHz under controlled jet-cooled conditions.

Limitations

• The dataset is small at 4.4 MB, limiting the scope for large-scale statistical analysis.
• Some predicted transitions for the meta-substituted carbon-13 isotopologue could not be experimentally assigned, indicating incomplete coverage.
• The number of rows or individual data points is unspecified.

Provenance

Source

Blair A. Welsh via figshare.

Collection Method

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

Freshness

Last updated in April 2026.