Abstract
According to the data of UHF/INDO calculations of the model conformations of fluorinated nitrobenzene radical anions, rotation of the nitro group relative to the plane of the benzene ring is accompanied by a pyramidal distortion of the group, which is of pseudo-Jahn–Teller nature. The degree of structural distortions depends on the position of the fluorine atoms in the benzene ring and on the solvent, increasing from DMF to DMF–water mixtures. The values of isotropic hyperfine interaction constants are interpreted in the series of fluorinated nitrobenzene radical anions, and the effects of water content in binary mixtures of solvents are discussed.
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