The high-resolution Infrared spectrum of methyl vinyl ketone (C4H6O) has been acquired in the region containing the v22 and v23 bands near 987 cm-1 and 1001cm-1, respectively, using a quantum cascade laser-based spectrometer. All acquired spectra underwent frequency calibrations that will prove useful during future atmospheric measurements of methyl vinyl ketone. Anharmonic calculations were performed at the MP2/ccp-pVTZ level of theory to obtain the vibrational frequencies and the excited state rotational constants of cis-methyl vinyl ketone. These calculations supported the assignment of the Q-branch features at 1001.031 and 987.592 cm-1 to the v22 and v23 fundamental vibrations of the molecule. Additionally, the Q-branch feature at 998.98 cm-1 was assigned as a hot band of the v23 mode arising from the v26 mode. The calculated rotational constants were used as starting points to begin preliminary spectral simulations of the v22 and v23 bands.
Iranpour, Michael, "High-resolution Infrared Spectroscopy of the v23 and v22 Vibrational Bands of Methyl Vinyl Ketone" (2018). Chemistry Honors Papers. 21.
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