Abstract
The rotational spectrum of myrtenal has been investigated using a Fourier transform microwave spectrometer coupled to a supersonic expansion in the 2–20GHz frequency range. Of the two possible conformers expected in the gas phase, only the s-trans conformer which was calculated 12kJmol-1 lower in energy than the s-cis conformer was observed. The spectra of the ten 13C and 18O isotopic species of s-trans-myrtenal were observed in natural abundance. The ground state rotational constants are A=1666.269706(55)MHz,B=962.344291(40)MHz and C=836.903508(43)MHz. A partial rs structure was calculated using Kraitchman’s equations. A r0 structure was also derived using additional data from a B3LYP/6-311++G(d,p) calculation. The structural parameters of the CCCO pattern of myrtenal (r0(CC)=1.341(16)Å, r0(CC)=1.479(98)Å, r0(CO)=1.220(13)Å, ∠(OCC)=124.4(13)° and ∠(CCC)=119.3(11)°) are very close to those in trans-acrolein and in trans-trans-cinnamaldehyde.
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