The 2,3-13C2 isotop0omer of butadiene was synthesized and its fundamental vibrational fundamentals were assigned from a study of its IR 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 cm-1) infrared spectrum, the rotational structures was analyzed. These bands are for v11(au) at 907.17 cm-1 and for v12(au) at 523.37 cm-1. Ground state and upper state rotational constants were fitted to Watson-type Hamiltonians with a full quartic set and two sextic centrifugal distortion constants. For the ground state, Ao=1.3545088(7) cm-1, Bo=0.1469404(1) cm-1, and Co=0.1325838(2) cm-1. The small inertia 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.
Revised: October 1, 2007 |
Published: February 1, 2006
Citation
Craig N.C., M.C. Moore, A.K. Patchen, and R.L. Sams. 2006.Analysis of Rotational Structure in the High-Resolution Infrared Spectrum and Assignment of Vibrational Fundamentals of Butadiene-2,3-13C2.Journal of Molecular Spectroscopy 235, no. 2:181-189.PNNL-SA-47258.