The Pure Rotational Spectrum of a Claisen Rearrangement Precursor Allyl Phenyl Ether using CP-FTMW Spectroscopy
The pure rotational spectrum of a Claisen rearrangement precursor, Allyl Phenyl Ether (APE), has been measured on a chirped pulse Fourier transform microwave (CP-FTMW) spectrometer in the 8-14 GHz region. Rotational and centrifugal distortion constants for multiple conformations have been determined and are reported for the first time. This is the first study of a phenyl-containing ether where multiple conformers were experimentally observed all within their ground vibrational states. Quantum chemical calculations have been performed to isolate low energy geometries of APE and are implemented to aid in spectral assignment. Other structural parameters such as planar moments and inertial defects for the Allyl Phenyl Ether conformers are presented and compared to similar molecules.
G. S. Grubbs et al., "The Pure Rotational Spectrum of a Claisen Rearrangement Precursor Allyl Phenyl Ether using CP-FTMW Spectroscopy," Journal of Molecular Spectroscopy, vol. 324, pp. 1-5, Elsevier, Jun 2016.
The definitive version is available at http://dx.doi.org/10.1016/j.jms.2016.04.001
Center for High Performance Computing Research
Keywords and Phrases
Allyl Phenyl Ether; Chirped pulse; Rotational spectroscopy; Quantum chemistry
International Standard Serial Number (ISSN)
Article - Journal
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