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- W2605087163 abstract "The rotational spectrum of myrtenal has been investigated using a Fourier transform microwave spectrometer coupled to a supersonic expansion in the 2–20 GHz 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." @default.
- W2605087163 created "2017-04-14" @default.
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- W2605087163 date "2017-06-01" @default.
- W2605087163 modified "2023-10-05" @default.
- W2605087163 title "Structure determination of myrtenal by microwave spectroscopy and quantum chemical calculations" @default.
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- W2605087163 doi "https://doi.org/10.1016/j.jms.2017.04.005" @default.
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