title: 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.
authors.affiliation: Institute of Physical Chemistry, RWTH Aachen University, Landoltweg 2, D-52074 Aachen, Germany. nguyen@pc.rwth-aachen.de
authors.forename: Ha Vinh Lam
authors.initials: HV
authors.lastname: Nguyen
authors.forename: Halima
authors.initials: H
authors.lastname: Mouhib
authors.forename: Sebastian
authors.initials: S
authors.lastname: Klahm
authors.forename: Wolfgang
authors.initials: W
authors.lastname: Stahl
authors.forename: Isabelle
authors.initials: I
authors.lastname: Kleiner