Abstract
Abstract The vibrational spectra of E -2-methyl-hexatriene (E2MH), 4- d - E -2-methyl-hexatriene (dE2MH), and E -3-methyl-hexatriene (E3MH) were measured and interpreted using semi-empirical QCFF/π calculations and empirical valence force field (VFF) calculations. The vibrational patterns of E2MH and E3MH are discussed on the basis of the VFF calculations. It is found that the vibrational pattern of E3MH resembles that of E -1,3,5-hexatriene whose normal modes to a high degree can be described by global symmetry coordinates, whereas the pattern of E2MH resembles that of isoprene whose normal modes are more influenced by local symmetry coordinates. The effect of steric hindrance on methyl group conformation and the coupling of the methyl group vibrations with those of the polyene chain are discussed.
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