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

Carlos Cabezas, Jean-Claude Guillemin, Yasuki Endo*

*Corresponding author for this work

Research output: Contribution to journalArticle

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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 Cl-37 and C-13 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. Published by AIP Publishing.

Original languageEnglish
Article number184304
Number of pages6
JournalJournal of Chemical Physics
Volume145
Issue number18
DOIs
StatePublished - 14 Nov 2016

Keywords

  • VOLATILE ORGANIC-COMPOUNDS
  • UV ABSORPTION-SPECTRUM
  • OZONE-ALKENE REACTION
  • HOX FORMATION
  • MECHANISM
  • DEGRADATION
  • PROMPT

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