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 (m10 and m12) and one A-type band (m22) for ttDFBD and in two C-type bands (m11 and m12) for ccDFBD has been analyzed. Ground state and upper state rotational constants, except for m10 of ttDFBD, have been fitted. Band centers are 934.1 cm*1 (m10), 227.985 cm-1 (m12), and 1087.919 cm-1 (m22) for ttDFBD. Band centers are 762.891 cm*1 (m11) and 327.497 cm*1 (m12) 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.
Revised: July 6, 2010 |
Published: March 30, 2009
Citation
Craig N.C., M.C. Moore, C.F. Neese, D.C. Oertel, L. Pedraza, and T. Masiello. 2009.High-resolution infrared spectra of the two nonpolar isomers of 1,4-difluorobutadiene.Journal of Molecular Spectroscopy 254, no. 1:39-46.PNNL-SA-67562.