Abstract

The spin density distribution on atoms of the radical intermediates of homolytic (oxidative and reductive) coupling reactions of 52 organic compounds and their derivatives has been calculated using the INDO method. General trends in the uncoupled electron density distributions have been formulated and the directions of the above-mentioned processes substantiated. Fundamental similarities in the electron distribution of molecular systems with open and closed shells, as well as the similar character of the directions of electrophilic (nucleophilic) and oxidative (reductive) coupling reactions, respectively, have been noted for many organic substances.

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