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

Carlos Cabezas; Jean-Claude Guillemin; Yasuki Endo

doi:10.1063/1.4967250

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

J Chem Phys. 2016 Nov 14;145(18):184304. doi: 10.1063/1.4967250.

Authors

Carlos Cabezas¹, Jean-Claude Guillemin², Yasuki Endo¹

Affiliations

¹ Department of Applied Chemistry, National Chiao Tung University, Science Building II, 1001 Ta-Hsueh Rd., Hsinchu 30010, Taiwan.
² Institut des Sciences Chimiques de Rennes, École Nationale Supérieure de Chimie de Rennes, CNRS, UMR 6226, 11 Allée de Beaulieu, CS 50837, 35708 Rennes Cedex 7, France.

PMID: 27846682
DOI: 10.1063/1.4967250

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.