Similarity Approach to Chemical Reactivity. Spin Recoupling in Chemical Reactions

摘要

The idea of similarity index was extended to the investigation of the effect of spin recoupling in chemical reactions. The approach was applied at the semiempirical AM1 level to a series of selected pericyclic reactions involving model examples of electrocyclic reac- tions, cycloadditions and valence isomerizations. Both allowed and forbidden reaction mechanisms were analyzed in each case with the aim to assess the role of spin recoupling in discriminating be- tween these two process types.