Microwave spectrum ofcis 3-fluorophenol

Rotational spectra and conformer geometries of 2-fluorophenol and 3-fluorophenol

“…For the higher energy cis-3FPh, while the experimentally derived parameters are in good agreement with ab initio results (as for the other two species), there is an obvious discrepancy with the previous literature values. 17 The earlier report was based on a narrow frequency range (23-25 GHz) that overlaps with that of the present study (4-26 GHz) but we were unable to observe transitions at the frequencies reported in reference 17.…”

“…Although gas phase electron diffraction (GED) results are available for 2FPh, the large uncertainties made it difficult to extract specific geometric parameters in part because the results could not clearly establish the conformer composition of the sample which was estimated to be 66±23% cis-2FPh. For 3FPh, ground state rotational spectra of both the cis and trans conformers 15,17 have been reported as has the spectrum of the first two excited OH torsional states of the latter which was confirmed via rfmicrowave double resonance experiments. 18 Observation of transitions for the singly-deuterated (OD) isotopologue of the trans conformer 16 was used to estimate the geometry around the OH substituent within similar confines as described above for 2FPh.…”

“…12 The rotational spectra of 2FPh and 3FPh have been reported above 12.5 GHz using Stark modulated microwave spectroscopy with experimental uncertainties in the measured line positions reported to be 0.1 to 0.2 MHz. 14,15,16,17,18 For 2FPh, only transitions corresponding to the lower energy cis conformer were observed in the ground vibrational state for the normal and singly deuterated (OD) analog. 14 As only four independent rotational constants were derived in this study, the subsequent structural analysis via least squares fitting was limited to the approximation of three bond lengths (CF, CO and OH).…”

Spatially separated polar samples of the cis and trans conformers of 3-fluorophenol

“…Therefore, they orient along the electric field and they are attracted to regions of stronger electric field in order to minimize their energy. shows the molecular structures, the rotational constants [18,19], and the calculated dipole moments of these conformers.…”

Microwave spectrum of trans 3-fluorophenol in excited torsional states

“…The lines corresponding to the cis conformer, which were assigned later [3], found to be relatively weaker. This observation was quite consistent with the calculated dipole moments [1] of the trans and cis conformers of this molecule.…”