Analysis of Rotational Structure in the High-Resolution Infrared Spectrum and Assignment of Vibrational Fundamentals of Butadiene-2,3-13C2
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.
- Research Organization:
- Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab. (EMSL)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC05-76RL01830
- OSTI ID:
- 878667
- Report Number(s):
- PNNL-SA-47258; 16708; 3210; 16991; KP1303000; TRN: US200703%%590
- Journal Information:
- Journal of Molecular Spectroscopy, 235(2):181-189, Journal Name: Journal of Molecular Spectroscopy, 235(2):181-189
- Country of Publication:
- United States
- Language:
- English
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