Analysis of Rotational Structure in the High-Resolution Infrared Spectrum and Assignment of Vibrational Fundamentals of Butadiene-2,3-13C2

Journal Article · Wed Feb 01 04:00:00 EST 2006 · Journal of Molecular Spectroscopy, 235(2):181-189

DOI:https://doi.org/10.1016/j.jms.2005.11.002· OSTI ID:878667

Craig, Norman C; Moore, M C; Patchen, Amie K; Sams, Robert L

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 Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 878667
• Report Number(s): PNNL-SA-47258; 16708; 3210; 16991; KP1303000
• 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

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
BUTADIENE
Environmental Molecular Sciences Laboratory
GROUND STATES
HAMILTONIANS
INFRARED SPECTRA
RAMAN SPECTRA
ROTATIONAL STATES
VIBRATIONAL STATES