Rotational spectroscopic and computational investigation of 2-fluoroaniline

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https://hdl.handle.net/2142/107304

Title: Rotational spectroscopic and computational investigation of 2-fluoroaniline
Author(s): Poonia, Tamanna
Contributor(s): van Wijngaarden, Jennifer
Issue Date: 2020-06-23
Keyword(s): Structure determination
Date of Ingest: 2020-06-26T03:04:02Z
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.
Publisher: International Symposium on Molecular Spectroscopy
Type of Resource: Text
Genre of Resource: Conference Paper / Presentation
Language: eng
Permalink: http://hdl.handle.net/2142/107304