Journal of Physical Chemistry A, Vol.107, No.23, 4607-4611, 2003
Effect of the methyl internal rotation barrier height on CH-stretching overtone spectra
The coupling of CH stretching with methyl internal rotation (torsion) causes complexity in methyl CH stretching overtone spectra. We have used a CH stretching methyl torsion model to simulate the methyl band overtone profiles. Room-temperature vapor phase overtone spectra of acetic acid (Deltanu(CH) = 4-5) and 2-methylfuran (Deltanu(CH) = 4-5) have been recorded in the methyl CH stretching regions. These combined with previously studied molecules acetone, acetaldehyde, toluene, methylpyridines, and xylenes provide a series of molecules with gradually varying barrier heights.