Microwave Spectra And Molecular Geometries Of Benzonitrile And Pentafluorobenzonitrile

Permalink

https://hdl.handle.net/2142/50917

Title: Microwave Spectra And Molecular Geometries Of Benzonitrile And Pentafluorobenzonitrile
Author(s): van Wijngaarden, Jennifer
Contributor(s): Kamaee, Mahdi
Issue Date: 2014-06-18
Keyword(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.
Publisher: International Symposium on Molecular Spectroscopy
Type of Resource: text
Language: English
Permalink: http://hdl.handle.net/2142/50917
DOI: https://doi.org/10.15278/isms.2014.WJ13
Copyright and License Information: Copyright 2014 by the authors. Licensed under a Creative Commons Attribution 4.0 International License. http://creativecommons.org/licenses/by/4.0/