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The quasi-unchanged gas-phase molecular structures of the atmospheric aerosol precursor β-pinene and its oxidation product nopinone

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Abstract

The rotational spectra of the two bicyclic molecules β-pinene and its oxidation product nopinone were investigated in the gas phase, using Fourier transform microwave spectroscopy coupled to a supersonic jet, in the 2–20 GHz range. The parent species and all heavy atom isotopologues have been observed in their natural abundance. The spectroscopic parameters of the ground states were determined from a Watson's Hamiltonian in the A reduction. The rotational constants were used together with geometrical parameters obtained from ab initio calculations to determine the r0 and r(1)m structures of the skeletons, without any structural assumption in the fit concerning the heavy atoms. Comparison with solid phase and other bicyclic monoterpenes unveiled an unprecedented complete set of geometrical parameters for the rigid cages. The structures of β-pinene and nopinone are very close, except for the substituents at C2. In the gas phase C2 is a centre of planarity in both molecules.

Graphical abstract: The quasi-unchanged gas-phase molecular structures of the atmospheric aerosol precursor β-pinene and its oxidation product nopinone

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Publication details

The article was received on 27 Feb 2017, accepted on 23 Apr 2017 and first published on 27 Apr 2017


Article type: Paper
DOI: 10.1039/C7CP01298E
Citation: Phys. Chem. Chem. Phys., 2017, Advance Article
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    The quasi-unchanged gas-phase molecular structures of the atmospheric aerosol precursor β-pinene and its oxidation product nopinone

    E. M. Neeman, J.-R. Avilés-Moreno and T. R. Huet, Phys. Chem. Chem. Phys., 2017, Advance Article , DOI: 10.1039/C7CP01298E

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