Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5416184 | Journal of Molecular Spectroscopy | 2006 | 9 Pages |
Abstract
The 2,3-13C2 isotopomer of butadiene was synthesized, and its fundamental vibrational fundamentals were assigned from a study of its infrared and Raman spectra aided with quantum chemical predictions of frequencies, intensities, and Raman depolarization ratios. For two C-type bands in the high-resolution (0.002 cmâ1) infrared spectrum, the rotational structure was analyzed. These bands are for ν11 (au) at 907.17 cmâ1 and for ν12 (au) at 523.37 cmâ1. Ground state and upper state rotational constants were fitted to Watson-type Hamiltonians with a full quartic set of centrifugal distortion constants and two sextic ones. For the ground state, A0 = 1.3545088(7) cmâ1, B0 = 0.1469404(1) cmâ1, and C0 = 0.1325838(2) cmâ1. The small inertial defects of butadiene and two 13C2 isotopomers, as well as for five deuterium isotopomers as previously reported, confirm the planarity of the s-trans rotamer of butadiene.
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Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Norman C. Craig, Michael C. Moore, Amie K. Patchen, Robert L. Sams,