High-resolution infrared spectra of the two nonpolar isomers of 1,4-difluorobutadiene

  • Craig N
  • Moore M
  • Neese C
 et al. 
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Abstract

High-resolution (0.0013 cm-1) infrared spectra have been recorded for trans,trans-1,4-difluorobutadiene (ttDFBD) and cis,cis-1,4-difluorobutadiene (ccDFBD). The rotational structure in two C-type bands (ν10and ν12) and one A-type band (ν22) for ttDFBD and in two C-type bands (ν11and ν12) for ccDFBD has been analyzed. Ground state and upper state rotational constants, except for ν10of ttDFBD, have been fitted. Band centers are 934.1 cm-1(ν10), 227.985 cm-1(ν12), and 1087.919 cm-1(ν22) for ttDFBD. Band centers are 762.891 cm-1(ν11) and 327.497 cm-1(ν12) for ccDFBD. The small inertial defects in the ground state confirm that both isomers are planar. Obtaining the ground state rotational constants for the two isomers of DFBD is a first step toward determining their semi-experimental equilibrium structures. © 2009 Elsevier Inc. All rights reserved.

Author-supplied keywords

  • 1,4-Difluorobutadiene isomers
  • High-resolution
  • Infrared
  • Rotational analysis
  • Rotational constants

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Authors

  • Norman C. Craig

  • Michael C. Moore

  • Chistopher F. Neese

  • David C. Oertel

  • Laura Pedraza

  • Tony Masiello

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