Rotational Analysis of Several Bands in the High-Resolution Infrared Spectrum of Butadiene-1- 13C1: Assignment of Vibrational Fundamentals

Journal Article · Thu Feb 10 04:00:00 EST 2005 · Journal of Molecular Structure

DOI:https://doi.org/10.1016/j.molstruc.2004.11.090· OSTI ID:859980

Craig, Norman C; Hanson, Keith A; Moore, M C; Sams, Robert L

Butadiene-113C1 was synthesized, and its high-resolution (0.002 cm-1) infrared spectrum was recorded for several bands in the mid-infrared region. A complete analysis of the rotational structure in the C-type bands at 900.0 and 909 cm-1 were performed. Of these latter two bands, which are of comparable intensity, the higher frequency one is largely CH2 out-of-plane wagging and the lower frequency one is largely 13CH2 out-of-plane wagging. Taken together these bands correlate with one infrared-active au fundamental and one Raman-active bg fundamental of butadiene. The ground state rotational constants are A=1.3887919(6), B=0.1436683(3), and C=0.1302251(3) cm-1, and upper state rotational constants are reported for the bands at 524.485 and 900.0 cm-1. Medium resolution infrared and Raman spectra gave a complete assignment of the vibrational fundamentals, including 11 fundamentals observed directly for the first time.

• 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: 859980
• Report Number(s): PNNL-SA-45641; 3210; KP1301030
• Journal Information: Journal of Molecular Structure, Journal Name: Journal of Molecular Structure Vol. 742; ISSN JMOSB4; ISSN 0022-2860
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
BUTADIENE
GROUND STATES
INFRARED SPECTRA
RAMAN SPECTRA
ROTATIONAL STATES
VIBRATIONAL STATES
environmental molecular sciences laboratory