Abstract
The microwave spectra of the two conformers (cis and trans) of 3-fluorobenzoyl fluoride in their ground states and in two excited torsional states have been assigned. Four different potential functions (with cosines only for symmetry reasons, and Vn = 0, n ≥ 5) reproducing the experimentally observed inertial defect variations are discussed; they may be represented as (V1/hc, V2/hc, V3/hc, V4/hc) (cm−1) = I: (0, 2175, 56, −164); II: (−63, 2175, 63, −164); III: (0, 1519, 56, 0); and IV: (−63, 1519, 63, 0). In principle there are different barriers starting from cis and trans; we have, however, chosen the value of V2 (1519 cm−1) to represent the barrier for the sake of comparison with 4-fluorobenzoyl fluoride and the correspondingly substituted nitrobenzenes. This barrier does not fit in with the trend observed for 3- and 4-fluoronitrobenzene. The derived wavenumbers for the COF torsional mode of the cis and the trans form are, respectively, 52.29 and 56.24 cm−1.
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