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The Conformation and Internal Rotation Barrier in Benzyl Fluoride from Its Microwave Spectrum

✍ Scribed by Robert K. Bohn; Sterling A. Sorenson; Nancy S. True; Thomas Brupbacher; Michael C.L. Gerry; Wolfgang Jäger

Publisher
Elsevier Science
Year
1997
Tongue
English
Weight
160 KB
Volume
184
Category
Article
ISSN
0022-2852

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✦ Synopsis

Microwave spectra of benzyl fluoride have been observed on a pulsed-jet Fourier transform microwave spectrometer in the range 4-25 GHz. Many of the rotational transitions display tunneling splittings from internal rotation between the phenyl and CH 2 F groups. Rotational and centrifugal distortion constants were determined for the ground and first excited torsional states which differ in energy by 3.426(2) MHz. That tunneling splitting is consistent with a twofold torsional barrier of 58.2(4) cm 01 . The minimum energy configuration has the C-C-F plane orthogonal to the plane of the phenyl ring. This is proved by the observed planar moment, P CC , which is 16.88 u-A ˚2, a value compatible with only this geometry, and supported by the fact that only a-and c-type (not b-type) transitions were observed. ᭧ 1997

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