Microwave spectral study of 2-fluorophenol: cis conformer

Abstract

The microwave spectra of 2-fluorophenol and its deuterated species have been observed and analyzed in the frequency ranges 12.5–18.0 GHz (KU band) and 21.5–26.0 GHz (K band) in the ground vibrational state at room temperature. For the normal species, the radio frequency-microwave double resonance spectrum has been recorded in the frequency range 30.0–38.0 GHz. Three rotational and five quartic centrifugal distortion constants for the normal species, A ̃ = 3337.86 ± 0.02 , B ̃ = 2231.92 ± 0.01 , C ̃ = 1337.52 ± 0.01 , d J = (3.5 ± 2.9) × 10 −4, d JK = (−4.9 ± 1.5) × 10 −3, d K = (−3.2 ± 1.0) × 10 −3, d WJ = (−2.0 ± 1.0) × 10 −7, d WK = (2.6 ± 0.8) × 10 −6 (in MHz), and three rotational constants for the deuterated species, A ̃ = 3324.70 ± 0.03 , B ̃ = 2177.95 ± 0.03 , C ̃ = 1315.96 ± 0.03 (in MHz), have been obtained. Consideration of the r s coordinate of the hydroxyl hydrogen atom leads to the assignment of the spectra to the cis conformer of the molecule. An r 0 structure for the cis conformer has been proposed. The nonbonded OH ⋯ F distance is lower by about 0.3 Å than the sum of the van der Waals radii.