Issiah B. Lozada, Wenhao Sun, J. V. Wijngaarden
Jun 20, 2017
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Abstract
The pure rotational spectra of 2and 3-fluorobenzaldehyde have been investigated using a chirped pulse Fourier transform microwave (FTMW) spectrometer in the range of 8-18 GHz and a Balle-Flygare FTMW spectrometer in the range of 4-26 GHz. As in a previous study of monofluorobenzaldehydes,a only transitions due to a single planar conformer were observed for 2-fluorobenzaldehyde (O-trans) whereas two planar conformers (O-trans and O-cis) of 3-fluorobenzaldehydes were confirmed. Transitions due to the seven unique C isotopologues of each of the three molecules have been observed for the first time. Their rotational constants were used to derive the effective ground state (r0) and substitution (rs) structures. The results compare favourably with the equilibrium (re) geometries which were determined following geometry optimization at the MP2/aug-cc-pVTZ level of theory.