Terpenes in the gas phase: The Far-IR spectrum of perillaldehyde

The far infrared spectrum of S-(-)-perillaldehyde, a monoterpene containing an aldehyde functional group, has been recorded in the gas phase using FTIR spectroscopy. The vibration signature of the three most populated rotamers has been observed and identified in the 30-650 cm−1 range. The vibration assignment was based on the scaled B3LYP/cc-pVDZ harmonic force field of Partal Ureña et al., 2008 [10]. Anharmonic contributions calculated at the HF/6-31+G⁎ level were found negligible.

► First experimental characterization of a monoterpene in the skeleton vibration region. ► Analysis of the FIR spectrum of perillaldehyde with B3LYP/cc-pVDZ calculations. ► The vibration signature is due to the three most populated rotamers.