Abstract
The molecular structure of gaseous monobromobenzene has been studied by the electron diffraction method. The molecular geometry was determined by a conjoint analysis based on electron diffraction intensities and microwave rotational constants, assuming C 2v molecular symmetry. The angular distortion of the benzene ring mainly affects the internal angle at the ipso carbon atom: this angle is determined to be ∠ α(C 2C 1C a) = 121.5(4)° which, as expected for an electronegative substituent, is significantly larger than 120°. The other geometrical parameters are: r a(C 1Br) = 1.898(1) A, r a(C 1C 2) = 1.394(3) A, r n(C 2C 1) = 1.396(5) A, r a(C 2C 1) = 1.394(7) A r a(C 2H 2) = 1.097(3) A, r a(C 2H 2) = 1.086(3) A, r a(C 4H 9) = 1.085(3) A, ∠ α C 3 = 119.0(7)°, ∠ αC 1C 2H 7 = 121.7(1.1)° and ∠ αC 4C 3H 3 = 120.5(1.1)°. The r o α (CH) bond lengths are assumed to be equal and are refined in one group. Parenthesized values are one standard deviation from the least-squares refinement.
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