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

Literature Information

Publication Date 2017-04-27
DOI 10.1039/C7CP01298E
Impact Factor 3.676
Authors

E. M. Neeman, J.-R. Avilés-Moreno, T. R. Huet


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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.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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