Ethyl-substituted Criegee intermediate, C2H5CHOO, has been generated in the discharged plasma of a 1,1-diiodopropane/O2 gas mixture and spectroscopically characterized by Fourier transform microwave spectroscopy in a pulsed supersonic jet. The comparison between the experimental rotational constants and those calculated ab initio unambiguously confirms the identification of three conformers, providing the definitive probe for their molecular structures. Some of the observed pure rotational transitions show small splittings corresponding to the A/E components due to the threefold methyl internal rotation, which made it possible to determine the barrier heights of the hindered methyl rotation. The conformational abundances as well as the non observation of a plausible fourth conformer have been rationalized in terms of interconversion processes between conformers and interactions between the terminal oxygen and the protons of the ethyl moiety.
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14 December 2016
Research Article|
December 15 2016
Conformational analysis of ethyl-substituted Criegee intermediate by FTMW spectroscopy
Carlos Cabezas
;
Carlos Cabezas
1Department of Applied Chemistry,
National Chiao Tung University, Science Building II, 1001 Ta-Hsueh Rd.
, Hsinchu 30010, Taiwan
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Jean-Claude Guillemin
;
Jean-Claude Guillemin
2Institut des Sciences Chimiques de Rennes,
École Nationale Supérieure de Chimie de Rennes, UMR CNRS 6226, 11 Allée de Beaulieu, CS 50837
, 35708 Rennes Cedex 7, France
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Yasuki Endo
1Department of Applied Chemistry,
National Chiao Tung University, Science Building II, 1001 Ta-Hsueh Rd.
, Hsinchu 30010, Taiwan
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a)
Author to whom correspondence should be addressed. Electronic mail: [email protected]
J. Chem. Phys. 145, 224314 (2016)
Article history
Received:
October 19 2016
Accepted:
November 28 2016
Citation
Carlos Cabezas, Jean-Claude Guillemin, Yasuki Endo; Conformational analysis of ethyl-substituted Criegee intermediate by FTMW spectroscopy. J. Chem. Phys. 14 December 2016; 145 (22): 224314. https://doi.org/10.1063/1.4972017
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