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Structurally uneasy but kinetically stable nitrogens in 1,3‐disubstituted cyclotetrazenes: Viable high‐energy‐density materials
Author(s) -
Xin Jingfan,
Bo Xiaoxu,
Ding Yihong
Publication year - 2019
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25976
Subject(s) - nitrogen , detonation , chemistry , diradical , aromaticity , singlet state , computational chemistry , chemical physics , organic chemistry , molecule , excited state , atomic physics , physics , explosive material
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 N 4 R 2 ( I ), which bear the moderate 6π‐aromaticity and slight singlet diradical character. The target N 4 R 2 ( 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 N 4 R 2 ( I ) should much expand our perceiving limitation in the nitrogen‐rich HEDM chemistry.