ELECTRON REORGANIZATION IN CHEMICAL-REACTIONS - PAIR POPULATION ANALYSIS ALONG CONCERTED REACTION-PATH OF ALLOWED AND FORBIDDEN PERICYCLIC-REACTIONS

The recently proposed pair population analysis was applied to the stud y of electron reorganization in the course of chemical reactions. The studied reactions involved a series of pericyclic reactions, both forb idden and allowed, and attention was devoted mainly to the evaluation of the specific differences between the allowed reactions and the forb idden ones. It was demonstrated that while the mechanism of allowed re actions can be visualized as a simple cyclic shift of the bonds the el ectron reorganization in forbidden reactions is much more complex and involves the considerable changes in the character of the wave functio n during the process. (C) 1997 John Wiley & Sons, Inc.