Rotational analysis of several bands in the high-resolution infrared spectrum of butadiene-1-13C1: assignment of vibrational fundamentals

✍ Scribed by Norman C. Craig; Keith A. Hanson; Michael C. Moore; Robert L. Sams

• Publisher: Elsevier Science
• Year: 2005
• Tongue: English
• Weight: 288 KB
• Volume: 742
• Category: Article
• ISSN: 0022-2860
• DOI: 10.1016/j.molstruc.2004.11.090

✦ Synopsis

Butadiene-1-13 C 1 was synthesized, and its high-resolution (0.002 cm K1 ) infrared spectrum was recorded for several bands in the midinfrared region. A complete analysis of the rotational structure in the C-type band at 524.485 cm K1 for CH 2 twisting and a partial analysis of the rotational structure in the C-type bands at 900.0 and 909 cm K1 were performed. Of these latter two bands, which are of comparable intensity, the higher frequency one is largely CH 2 out-of-plane wagging and the lower frequency one is largely 13 CH 2 out-of-plane wagging. Taken together these bands correlate with one infrared-active a u fundamental and one Raman-active b g fundamental of butadiene. The ground state rotational constants are AZ1.3887919 (6), BZ0.1436683 (3), and CZ0.1302251 (3) cm K1 , and upper state rotational constants are reported for the bands at 524.485 and 900.0 cm K1 . Medium resolution infrared and Raman spectra gave a complete assignment of the vibrational fundamentals, including 11 fundamentals observed directly for the first time.