Theoretical Study on Structures and Stabilities of N 7 C R ( R =H, CH 3 , NH 2 , F, Cl) Series

The existence of high energetic density material depends more on their kinetic stability. The synthesis reactions of CN 7 – by experimentally known N 3 CN and N 3 – were studied. The barrier of CN 7 – towards dissociation was theoretically calculated as 31.6 kcal⋅mol −1 . The data, calculated at the CCSD(T)//B3LYP/6‐311+G(3df,2p) theoretical level, rised to 38.9 kcal⋅mol −1 when CN 7 H was formed by adding hydrogen anion to CN 7 – , indicating significant improvement in stability. The potential energy surfaces of N 7 C R ( R = CH 3 , NH 2 , F, and Cl) system were also investigated, and the lowest kinetic barrier is 36.3 kcal⋅mol −1 , 35.7 kcal⋅mol −1 , 23.5 kcal⋅mol −1 , and 28.5 kcal⋅mol −1 , respectively. Moreover, the energy gap (E g ) of azidotetrazolates (N 7 C R ) system was calculated by frontier molecular orbital theory to verify the stability.