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 Title: ROTATIONAL SPECTROSCOPIC AND COMPUTATIONAL INVESTIGATION OF 2-FLUOROANILINE Author(s): Poonia, Tamanna Contributor(s): van Wijngaarden, Jennifer Subject(s): Structure determination Abstract: The rotational spectrum of 2-fluoroaniline was investigated using chirped pulse and Balle-Flygare Fourier transform microwave (FTMW) spectroscopy in the 8-19 GHz range. The spectrum contains transitions due to the $^{13}$C and $^{15}$N minor isotopologues which were detected in natural abundance for the first time. The ground state r$_{0}$ geometry of 2-fluoroaniline was derived from the spectrum and compares well with the r$_{e}$ geometry derived from quantum chemical calculations at the B3LYP-D3BJ/cc-pVTZ level of theory. Previous room temperature microwave spectra,\footnote{J. Mol. Struct.41(1977)315-317}$^{,}$\footnote{J. Mol. Spectrosc.114,13-22(1985)} report a tunneling splitting due to NH$_{2}$ inversion but this is not consistent with our FTMW results nor with computational estimates of the tunneling barrier. Issue Date: 23-Jun-20 Publisher: International Symposium on Molecular Spectroscopy Citation Info: APS Genre: CONFERENCE PAPER/PRESENTATION Type: Text Language: English URI: http://hdl.handle.net/2142/107304 Date Available in IDEALS: 2020-06-26
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