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

Observed spectrum of pure rotational transitions of S-(–)-perillaldehyde in the 5 GHz region for the two most stable conformers. S-(–)-perillaldehyde (C 10H 14O) has been characterized in the gas phase using a Fourier transform microwave spectroscopy experiment in a supersonic molecular beam. Two co...

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Bibliographic Details
Published in:Chemical physics letters 2009-04, Vol.473 (1), p.17-20
Main Authors: Avilés Moreno, Juan Ramón, Partal Ureña, Francisco, López González, Juan Jesús, Huet, Thérèse R.
Format: Article
Language:English
Subjects:
Atmospheric and Oceanic Physics
Chemical Physics
Chemical Sciences
or physical chemistry
Physics
Quantum Physics
Theoretical and
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Summary:Observed spectrum of pure rotational transitions of S-(–)-perillaldehyde in the 5 GHz region for the two most stable conformers. S-(–)-perillaldehyde (C 10H 14O) 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.
ISSN:0009-2614
1873-4448
DOI:10.1016/j.cplett.2009.03.046