Abstract
•The chirped-pulsed Fourier-transform microwave spectrum of 2-fluorophenylacetylene was measured.•The rotational constants for the parent and 13C isotopomers were obtained.•Dipole moments were determined from stark effect measurements.•The structure of 2-fluorophenylacetylene is determined by density functional theory calculation (re), Kraitchman substitution (rs) and semi-experimental method (reSE).•The structural parameter comparisons were made using the above methods.
The rotational spectra of the parent and eight 13C isotopomers of 2-fluorophenylacetylene were measured using chirped-pulsed Fourier-transform microwave spectroscopy in the frequency range 6–18 GHz. The rotational constants for the parent isotopomer were determined to be A0 = 2949.41825(17) MHz, B0 = 1495.78081(13) MHz, and C0 = 992.23008(9) MHz. The total dipole moment was determined to be 1.720(2) Debye from Stark measurements. The molecular geometry parameters were obtained experimentally using Kraitchman substitution and semi-experimental equilibrium structure. These structural parameters and dipole moments were compared with the data calculated at the B3LYP/6-311+G(2d,p) level and analyzed using the natural bond orbital method.
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