MNDO CALCULATIONS OF POTENTIAL-ENERGY SURFACES FOR THE DISSOCIATION OF RADICAL-ANIONS OF 1,2-DIFLUOROETHANE AND 1,2-DIIODOETHANE

Citation
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
Citations number
11
Categorie Soggetti
Electrochemistry
Journal title
ISSN journal
10703276
Volume
29
Issue
5
Year of publication
1993
Pages
763 - 767
Database
ISI
SICI code
1070-3276(1993)29:5<763:MCOPSF>2.0.ZU;2-S
Abstract
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-.