Va. Tikhomirov et Ed. German, MNDO CALCULATIONS OF POTENTIAL-ENERGY SURFACES FOR THE DISSOCIATION OF RADICAL-ANIONS OF 1,2-DIFLUOROETHANE AND 1,2-DIIODOETHANE, Russian electrochemistry, 29(5), 1993, pp. 763-767
The semiempirical quantum-chemical method of MNDO was used to calculat
e potential-energy curves for gas-phase dissociation of the radical-an
ions of difluoroethane (DFE-) and diiodoethane (DIE-) as possible inte
rmediates in the electroreduction of DFE and DIE molecules. The result
s of the calculations were discussed while adducing experimental therm
ochemical data. Conclusions were drawn as to the stability of radical-
anions DFE and DIE- toward the loss of halide ions X-.