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Phys Chem Chem Phys. 2013 Jul 7;15(25):10012-8. doi: 10.1039/c3cp50271f. Epub 2013 Mar 25.

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

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1
Institute of Physical Chemistry, RWTH Aachen University, Landoltweg 2, D-52074 Aachen, Germany. nguyen@pc.rwth-aachen.de

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.

PMID:
23525191
DOI:
10.1039/c3cp50271f
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