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

Physical Chemistry Chemical Physics : PCCP
E M NeemanT R Huet

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 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.

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Citations

Sep 19, 2018·Physical Chemistry Chemical Physics : PCCP·E M Neeman, T R Huet
Dec 10, 2017·The Journal of Chemical Physics·Elias M NeemanThérèse R Huet
Jun 4, 2019·The Journal of Chemical Physics·Lia YehDavid Patterson
Jan 14, 2021·Physical Chemistry Chemical Physics : PCCP·Elias M Neeman, Thérèse R Huet
Jul 9, 2021·The Journal of Physical Chemistry. a·Xiangrui KongJan B C Pettersson
Jul 18, 2020·The Journal of Physical Chemistry. a·Mhamad ChraytehPascal Dréan

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