Structurally uneasy but kinetically stable nitrogens in 1,3‐disubstituted cyclotetrazenes: Viable high‐energy‐density materials

• Published in: International journal of quantum chemistry 2019-09, Vol.119 (18), p.n/a
• Main Authors: Xin, Jing‐fan, Bo, Xiao‐xu, Ding, Yi‐hong
• Format: Article
• Language: English
• Subjects: Aromaticity; Chemistry; computation; Density; Detonation; high‐energy‐density materials; kinetic stability; N4R2; Nitrogen; Organic chemistry; Physical chemistry; Quantum physics; Stability
• ISSN: 0020-7608; 1097-461X
• DOI: 10.1002/qua.25976

In designing the polynitrogen and nitrogen‐rich high‐energy‐density materials (HEDMs), one continuously challenged issue is to solve the severe conflict between “stability and detonation.” Most known nitrogen‐containing and nonsaltlike HEDMs involve the normally bonded skeletal nitrogens. Here, we computationally proposed a nontraditional class of nitrogen‐rich compounds with structurally uneasy nitrogens, that is, 1,3‐disubstituted cyclotetrazenes N4R2 (I), which bear the moderate 6π‐aromaticity and slight singlet diradical character. The target N4R2 (I) can preferably balance the “stability and detonation” necessity of HEDM, and can be fabricated into diversified compounds ranging from simple to nano‐sized high‐energy porous frameworks. The robustness of N4R2 (I) should much expand our perceiving limitation in the nitrogen‐rich HEDM chemistry. A non‐traditional class of nitrogen‐rich compounds with structurally uneasy nitrogens, i.e., 1,3‐disubstituted cyclotetrazenes N4R2 (I) was studied. This class of structures bear the moderate 6π‐aromaticity and slight singlet diradical character, and can avoid the severe “stability and detonation” conflict of high energy density materials.