V. Petrova, V. Petrova, V. Kislov
Nov 1, 2000
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Influential Citations
11
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Journal
Journal of Structural Chemistry
Abstract
A combined electron diffraction and mass-spectrometric experiment has been performed at 350(2) and 340(2) K, respectively, to study the molecular structure of para-methylbenzenesulfonyl fluoride and para-methylbenzenesulfonyl bromide. The electron diffraction data are analyzed in terms of rα structure. Several geometrical models with different orientations of the sulfonyl halide group relative to the plane of the benzene ring are considered. The angle between the plane of the benzene ring and the plane of the S–Hal bond equals 90°, indicating that the molecules have Cs symmetry. The structural parameters of the molecules and the internal rotation barriers of the sulfonyl halide and methyl groups have been calculated by the ab initio and semiempirical quantum chemical methods. The results of calculations are compared with electron diffraction data.