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A touch of lavender: gas-phase structure and dynamics of the monoterpene linalool validated by microwave spectroscopy

Abstract : The microwave spectrum of linalool, an acyclic monoterpene, was recorded for the first time in the range from 9 to 16 GHz. The only conformer observed under molecular beam conditions was assigned. Fitting the rotational spectrum with two different programs treating internal rotation yielded the rotational constants A = 1.64674020(46) GHz, B = 0.68219862(16) GHz, C = 0.61875100(20) GHz, and the centrifugal distortion constants. The standard deviation of the fit was close to experimental accuracy. A−E splittings due to the internal rotation of one methyl group could be resolved and the internal rotation barrier was determined to be 400.20(64) cm−1. The results from microwave spectroscopy were used to validate the molecular geometry obtained from quantum chemical calculations.
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https://hal.u-pec.fr//hal-03181953
Contributor : Ha Vinh Lam Nguyen <>
Submitted on : Friday, March 26, 2021 - 8:36:17 AM
Last modification on : Thursday, April 15, 2021 - 3:08:13 PM

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Ha Vinh Lam Nguyen, Halima Mouhib, Sebastian Klahm, Wolfgang Stahl, Isabelle Kleiner. A touch of lavender: gas-phase structure and dynamics of the monoterpene linalool validated by microwave spectroscopy. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2013, 15 (25), pp.10012. ⟨10.1039/C3CP50271F⟩. ⟨hal-03181953⟩

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