Structure and stability of perazido substituted azacycloalkanes, Nn(N3)n

The structure and stability of azido azacycloalkanes, Nn(N3)n (n = 3–6), have been investigated at the B3LYP/cc-pvTZ level of density functional theory. The stability obeys the gauche effect. The most stable structure is N5(N3)5 (7), while N3(N3)3 (2) is the least stable structure. They are thermodynamically unstable towards dissociation into N2.