Abstract
The ground state microwave rotational spectra of 2,4-difluorobenzaldehyde (2,4-DFBD) vapor have been investigated in the frequency range 18.0–37.0GHz using conventional microwave as well as Radiofrequency-Microwave Double Resonance (RFMWDR) spectroscopic techniques. A least-squares analysis of 50 a-type R-branch lines provides a set of rotational and centrifugal distortion constants which corresponds to the O-trans conformer of the molecule. The rotational constants are: A=2498.977 (39)MHz, B=958.043 (2)MHz and C=692.394 (2)MHz. Detailed DFT calculations were carried out with various functional and basis sets to evaluate the spectroscopic constants, dipole moment and various structural parameters of the O-trans conformer of 2,4-DFBD for the ground state. It was found that the optimized geometry with B3LYP/6-311++g(2d,2p) basis set shows good agreement with the experimental values of the rotational constants.
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