No abstract

No abstract

Ab initio molecular orbital calculations with the STO-3G and 4-31G basis sets have been carried out for the radical anions of benzene (Bz-) and fluorobenzene (FBz-). In accordance with the Jahn-Teller theorem, Bzis predicted to distort from regular hexagonal (ZJ6*) symmetry. The best structures of Bzhave D2h symmetry. Two quite different £>2/i structures are found, one with four longer and two shorter C-C bonds and the other with two longer and four shorter C-C bonds. Configuration interaction calculations suggest that these two structures have very similar energies. Interconversion of equivalent Z)2/i structures requires little activation energy, a result consistent with the experimental ESR spectrum. The ring skeletons of FBzand Bzare similar suggesting that the Bzstructures might usefully serve as models in studies of radical anions of substituted benzenes.

No abstract

No abstract