| Popis: |
Hexafluoro-Dewar-benzene has been studied by the electron-diffraction method. A model with C 2v symmetry gives excellent agreement between experimental and theoretical data. The structural parameters with error limits are (cf. Fig. 1): r (C 1 -C 4 )= 1.598 ±0.017 A, r (C 1 -C 2 ) = 1.505 ±0.005 A, r (C 2 -C 3 ) = 1.366 ± 0.015 A, r (C 1 -F 1 ) = 1.328±0.015 A, r (C 2 -F 2 ) = 1.319±0.007 A, ∠F 1 C 1 C 4 = 118.7±0.7°, ∠F 2 C 2 C 3 = 133.6±0.7°, τ= 121.8±2.0°, and δ = -7.5±2.0°. Molecular orbital calculations by the CNDO/2 method gave τ = 119.8° and δ = −4.2°. |
