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- W2068531013 abstract "The molecular structure of fluorobenzene has been investigated by electron diffraction. Least-squares refinement of a model with C2v symmetry has led to an accurate determination of the angular distortions of the benzene ring caused by the fluorine atom. The values of the ring angles are in excellent agreement with those obtained by microwave spectroscopy. X-ray crystallography, and NMR spectroscopy in liquid-crystal solutions. Particularly well determined is the angle at the ipso atom, α = 123.4 ± 0.2°. Also the length of the CF bond rg(CF) = 1.356 ± 0.004 Å, agrees closely with previous results. Comparison of the experimental geometries of fluorobenzene, 1,3-difluorobenzene and 1,3,5-trifluorobenzene with those obtained by ab initio MO calculations (Pulay's gradient method) shows that the calculations underestimate the angular distortion of the ipso region of the benzene ring." @default.
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- W2068531013 date "1984-08-01" @default.
- W2068531013 modified "2023-10-17" @default.
- W2068531013 title "Molecular structure and ring distortions of fluorobenzene: an electron diffraction study, and a comparison with other experimental and ab initio MO results" @default.
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- W2068531013 doi "https://doi.org/10.1016/0022-2860(84)85179-0" @default.
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