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

Abstract

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.

Authors:
; ; ;
Publication Date:
Research Org.:
Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)
Sponsoring Org.:
USDOE
OSTI Identifier:
878667
Report Number(s):
PNNL-SA-47258
16708; 3210; 16991; KP1303000; TRN: US200703%%590
DOE Contract Number:
AC05-76RL01830
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Molecular Spectroscopy, 235(2):181-189
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; BUTADIENE; GROUND STATES; HAMILTONIANS; RAMAN SPECTRA; INFRARED SPECTRA; ROTATIONAL STATES; VIBRATIONAL STATES; Environmental Molecular Sciences Laboratory

Citation Formats

Craig, Norman C., Moore, M. C., Patchen, Amie K., and Sams, Robert L. Analysis of Rotational Structure in the High-Resolution Infrared Spectrum and Assignment of Vibrational Fundamentals of Butadiene-2,3-13C2. United States: N. p., 2006. Web. doi:10.1016/j.jms.2005.11.002.
Craig, Norman C., Moore, M. C., Patchen, Amie K., & Sams, Robert L. Analysis of Rotational Structure in the High-Resolution Infrared Spectrum and Assignment of Vibrational Fundamentals of Butadiene-2,3-13C2. United States. doi:10.1016/j.jms.2005.11.002.
Craig, Norman C., Moore, M. C., Patchen, Amie K., and Sams, Robert L. Wed . "Analysis of Rotational Structure in the High-Resolution Infrared Spectrum and Assignment of Vibrational Fundamentals of Butadiene-2,3-13C2". United States. doi:10.1016/j.jms.2005.11.002.
@article{osti_878667,
title = {Analysis of Rotational Structure in the High-Resolution Infrared Spectrum and Assignment of Vibrational Fundamentals of Butadiene-2,3-13C2},
author = {Craig, Norman C. and Moore, M. C. and Patchen, Amie K. and Sams, Robert L.},
abstractNote = {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.},
doi = {10.1016/j.jms.2005.11.002},
journal = {Journal of Molecular Spectroscopy, 235(2):181-189},
number = ,
volume = ,
place = {United States},
year = {Wed Feb 01 00:00:00 EST 2006},
month = {Wed Feb 01 00:00:00 EST 2006}
}
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