N62+ and N42+ dications and their N12 and N10 azido derivatives:: DFT/GIAO-MP2 theoretical studies

The structures and energies of N-6(2+) and N-4(2+) were calculated by using the density functional theory method at the B3LYP/cc-aug-pVTZ level. The C-2h symmetric form 1 and D-proportional toh form 5 were found to be the stable minima for N-6(2+) and N-4(2+), respectively. Dissociation of I into 5 and Nz was computed to be endothermic by 25.1 kcal/mol. N-15 NMR chemical shifts and vibrational frequencies of 1 and 5 were also calculated. Interactions of 1 and 5 with azide ions were also probed representing N-12 and N-10.