University of Illinois Urbana-Champaign

Microwave Spectra And Molecular Geometries Of Benzonitrile And Pentafluorobenzonitrile

van Wijngaarden, Jennifer

Content Files
WJ13_Abstract.pdf
WJ13_Abstract.txt
WJ13_Presentation.pptx

Permalink

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

Description

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
Date of Ingest
  • 2014-09-17T16:55:25Z
  • 2015-04-14T18:36:54Z
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
Genre of Resource
Conference Paper / Presentation
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/

Owning Collections

Abstracts & Presentations - 2014 International Symposium on Molecular Spectroscopy PRIMARY