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Zero-point average structures of acetyl chloride and acetyl bromide
Authors:Shuzo TsuchiyaTakao Iijima
Institution:Department of Chemistry, Faculty of Science, Hokkaido University, SapporoJapan
Abstract:The zero-point average structures of acetyl chloride and acetyl bromide have been determined by the combined use of their moments of inertia and average distances, obtained by means of microwave spectroscopy and electron diffraction. The rz parameters determined are as follows: rz(CO) = 1.185 ± 0.003 Å, rz(C-Cl) = 1.796 ± 0.002 Å, rz(C-C) = 1.505 ± 0.003 Å, rz(C-H) = 1.092 ± 0.005 Å, φz(OCCl) = 121.2 ± 0.6°, φz(CCCl) = 111.6 ± 0.6°, φz(HCH) = 108.8 ± 0.8° and tilt(CH3) = 1.3 ± 1.0°, for chloride; rz(CO) = 1.181 ± 0.003 Å, rz(C-Br) = 1.974 ± 0.003 Å, rz(C-C) = 1.516 ± 0.003 Å, φz(OCBr) = 122.3 ± 1.5°, φz(CCBr) = 111.0 ± 1.5°, φz(HCH) = 109.9 ± 1.1°, tilt(CH3) = 1.9 ± 1.0°, for bromide. The barriers V3 to internal rotation have been revised to 1260 and 1256 cal mol−1 for the chloride and bromide, respectively.
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