On the dissociation of N6 into 3 N2 molecules

The dissociation of the hypothetical system N6 into three N2 molecules has been studied using multiconfigurational second order perturbation theory (CASSCF/CASPT2) aided by a preliminary study using the density functional (DFT) approach. A concerted transition state with C2 symmetry has been found between the most stable linear diazide form of N6 and three N2 molecules. The computed barrier is 28.7 kcal/mol (CASPT2) and 17.4 kcal/mol (DFT), respectively.