A THEORETICAL-STUDY OF THE N-8 CUBANE TO N-8 PENTALENE ISOMERIZATION REACTION

The isomerization reaction of cubic N-8 to the planar bicyclic structu re analogous to pentalene has been investigated using multiconfigurati onal self-consistent field and second-order perturbation theory (CASPT 2). Comparative calculations using density functional theory have also been performed, Five local minima on the energy surface have been fou nd, and the transition states between each two consecutive minima have been determined. The results show that all steps in the isomerization process, except one, can proceed via a set of transition states with moderately high energy barriers (10-20 kcal/mol).