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Fourier-transform microwave spectroscopy of a halogen substituted Criegee intermediate ClCHOO

Abstract : Pure rotational spectra of the chloro-substituted Criegee intermediate (ClCHOO) were observed by Fourier-transform microwave spectroscopy. Two conformers (syn and anti) of the isolated molecule were identified from the rotational spectra of the parent and 37Cl and 13C isotopologues detected in natural abundance. Rotational constants, centrifugal distortion constants, and all components of the nuclear quadrupole coupling tensor were determined for both conformers. Structural features of the molecule have been rationalized with supporting ab initio calculations and the natural bond orbital analysis, which suggest that the conformational preferences are driven by hyperconjugative effects. © 2016 Author(s).
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https://hal-univ-rennes1.archives-ouvertes.fr/hal-01416453
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Submitted on : Wednesday, December 14, 2016 - 2:55:01 PM
Last modification on : Friday, July 10, 2020 - 4:03:14 PM

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C. Cabezas, J.-C. Guillemin, Y. Endo. Fourier-transform microwave spectroscopy of a halogen substituted Criegee intermediate ClCHOO. Journal of Chemical Physics, American Institute of Physics, 2016, 145 (18), pp.184304. ⟨10.1063/1.4967250⟩. ⟨hal-01416453⟩

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