Terpenes in the gas phase: The structural conformation of S-(-)-perillaldehyde investigated by microwave spectroscopy and quantum chemical calculations

  • Avilés Moreno J
  • Partal Ureña F
  • López González J
 et al. 
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S-(-)-perillaldehyde (C10H14O) has been characterized in the gas phase using a Fourier transform microwave spectroscopy experiment in a supersonic molecular beam. Two conformers - with the isopropenyl group in the equatorial position - have been detected and described by a set of molecular parameters including the principal rotational constants and the quartic centrifugal distortion parameters. Quantum chemical calculations indicate that a third conformer might not be observed due to relaxation processes in the jet. The gas phase results are compared with the liquid phase IR-Raman-VCD spectra. Our study shows that gas phase spectroscopy is a powerful tool for characterizing monoterpenes. © 2009 Elsevier B.V. All rights reserved.

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