TY - JOUR
T1 - Nitrogen-rich salts of 3,6-dinitramino-1,2,4,5-tetrazine
T2 - syntheses, structures, and energetic properties
AU - Li, Haibo
AU - Zhang, Tianhe
AU - Li, Zhimin
AU - Wang, Yanna
AU - Ren, Jie
AU - Zhang, Tonglai
N1 - Publisher Copyright:
© 2020 Taylor & Francis Group, LLC.
PY - 2022
Y1 - 2022
N2 - Seven energetic salts of 3,6-dinitramino-1,2,4,5-tetrazine (DNAT), named as (NH4)2(DNAT) (1), (NH2NH3)2(DNAT) (2), (NH3OH)2(DNAT) (3), G2(DNAT) (4) (G = guanidine), (AG)2(DNAT) (5) (AG = aminoguanidine), (DAG)2(DNAT)·H2O (6) (DAG = diaminoguanidine) and (TAG)2(DNAT) (7) (TAG = triaminoguanidine) were synthesized and fully characterized. Molecular structures of 1, 4, 6, and 7 were confirmed by single-crystal X-ray diffraction for the first time, which constituted by the nitrogen-rich cations and DNAT2- through electrostatic and H-bond interactions. The thermal behaviors of 1–7 were also investigated, all of these salts have a higher thermal decomposition temperature than DNAT. Enthalpies of formation of these salts were evaluated according to the measurement results of combustion energies, and the detonation performances were calculated via the EXPLO5 v6.01 program. Compound 7 (P: 31.7 GPa, Dv: 9333 m s−1) exhibits the highest detonation performance among them. Sensitivities toward mechanical stimuli of 1–7 were tested by using BAM standard methods, 4 is insensitive to impact and frication (IF>40 J, FS>360 N). Moreover, the relationship between the sensitivity and intermolecular interactions were analyzed by using Hirshfeld surfaces calculations. All studies demonstrated the salts for potential energetic materials.
AB - Seven energetic salts of 3,6-dinitramino-1,2,4,5-tetrazine (DNAT), named as (NH4)2(DNAT) (1), (NH2NH3)2(DNAT) (2), (NH3OH)2(DNAT) (3), G2(DNAT) (4) (G = guanidine), (AG)2(DNAT) (5) (AG = aminoguanidine), (DAG)2(DNAT)·H2O (6) (DAG = diaminoguanidine) and (TAG)2(DNAT) (7) (TAG = triaminoguanidine) were synthesized and fully characterized. Molecular structures of 1, 4, 6, and 7 were confirmed by single-crystal X-ray diffraction for the first time, which constituted by the nitrogen-rich cations and DNAT2- through electrostatic and H-bond interactions. The thermal behaviors of 1–7 were also investigated, all of these salts have a higher thermal decomposition temperature than DNAT. Enthalpies of formation of these salts were evaluated according to the measurement results of combustion energies, and the detonation performances were calculated via the EXPLO5 v6.01 program. Compound 7 (P: 31.7 GPa, Dv: 9333 m s−1) exhibits the highest detonation performance among them. Sensitivities toward mechanical stimuli of 1–7 were tested by using BAM standard methods, 4 is insensitive to impact and frication (IF>40 J, FS>360 N). Moreover, the relationship between the sensitivity and intermolecular interactions were analyzed by using Hirshfeld surfaces calculations. All studies demonstrated the salts for potential energetic materials.
KW - 3,6-dinitramino-1,2,4,5-tetrazine
KW - crystal structure
KW - energetic materials
KW - energetic properties
KW - nitrogen-rich salts
UR - http://www.scopus.com/inward/record.url?scp=85093660773&partnerID=8YFLogxK
U2 - 10.1080/07370652.2020.1825544
DO - 10.1080/07370652.2020.1825544
M3 - Article
AN - SCOPUS:85093660773
SN - 0737-0652
VL - 40
SP - 15
EP - 33
JO - Journal of Energetic Materials
JF - Journal of Energetic Materials
IS - 1
ER -