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 Title: Microwave Spectra And Molecular Geometries Of Benzonitrile And Pentafluorobenzonitrile Author(s): van Wijngaarden, Jennifer Contributor(s): Kamaee, Mahdi Subject(s): Structure determination Abstract: The ground state rotational spectra of benzonitrile (BN) and pentafluorobenzonitrile (PFBN) were investigated using Balle-Flygare Fourier transform microwave (FTMW) spectroscopy in the region between 5 and 25 GHz. In addition to the parent species, transitions due to the five $^{13}$C isotopologues were measured in natural abundance and used to calculate relevant geometric parameters of the ring backbone of the two compounds. The experimental results compare well with the equilibrium structure determined via {\it ab initio} theory (MP2/6-311++G(2d,2p)). To better understand the effect of fluorination on the ring moiety, the electronic environments around the nitrogen atom in both species were compared through a Townes-Dailey-type analysis of the observed $^{14}$N quadrupole hyperfine structure. Issue Date: 2014-06-18 Publisher: International Symposium on Molecular Spectroscopy Citation Info: van Wijngaarden, J.; Kamaee, M. MICROWAVE SPECTRA AND MOLECULAR GEOMETRIES OF BENZONITRILE AND PENTAFLUOROBENZONITRILE. Proceedings of the International Symposium on Molecular Spectroscopy, Urbana, IL, June 16-21, 2014. DOI: 10.15278/isms.2014.WJ13 Genre: CONFERENCE PAPER/PRESENTATION Type: Text Language: English URI: http://hdl.handle.net/2142/50917 DOI: 10.15278/isms.2014.WJ13 Rights Information: Copyright 2014 by the authors. Licensed under a Creative Commons Attribution 4.0 International License. http://creativecommons.org/licenses/by/4.0/ Date Available in IDEALS: 2014-09-172015-04-14
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