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From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
Published on: March 24, 2018
Fourier-transform microwave spectroscopy of a halogen substituted Criegee intermediate ClCHOO
Carlos Cabezas1, Jean-Claude Guillemin2, Yasuki Endo1
1Department of Applied Chemistry, National Chiao Tung University, Science Building II, 1001 Ta-Hsueh Rd., Hsinchu 30010, Taiwan.
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.
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