Abstract
The half-wave potentials of various halobenzene derivatives in aprotic solvents correlate with the charge on the halogen atom being reduced and with the energy of the first unoccuppied σ molecular orbital, calculated using the MNDO method. These correlations explain the ortho effect observed in the dihalogen derivatives. Open-shell calculations of the radical anions demonstrate their existence as metastable intermediates. Chlorobenzene has been chosen as a model in order to study the breaking of the CX bond by the reaction coordinate method. According to these results, two possible reduction mechanisms are discussed. © 1987.
Original language | English |
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Pages (from-to) | 197-208 |
Journal | Journal of Electroanalytical Chemistry |
Volume | 219 |
Issue number | 1-2 |
DOIs | |
Publication status | Published - 10 Mar 1987 |