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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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