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The coplanar family of bis(nitrotriazoles) tetrazine and oxides based as energetic compounds
Author(s) -
Xu Jin,
Wu Jinting,
Jiang Yuhe,
Zeng Lian,
Li Wei,
Huang Ming,
Li Hongbo,
Zhang Jianguo
Publication year - 2021
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.26364
Subject(s) - detonation , tetrazine , density functional theory , sensitivity (control systems) , standard enthalpy of formation , molecule , detonation velocity , chemistry , triazine , explosive material , computational chemistry , materials science , chemical physics , organic chemistry , electronic engineering , engineering
Searching for energetic materials that balance detonation performance with sensitivity is an enduring ambition in the evolution of high‐energy density materials (HEDMs). The coplanar molecular structures of energetic compounds have a powerful impact on performance. Novel compounds of bis(nitrotriazoles) tetrazine (BNTT) were designed and investigated by density functional theory methods. The coplanar BNTT's oxides were a highlight in molecules with superior performance and acceptable sensitivities. Results showed that all these designed compounds possess high densities, positive heats of formation, remarkable detonation performance, and acceptable impact sensitivity. In particular, B1‐3 possessed higher density ( ρ = 1.97 g cm −3 ) and exhibited good balance between detonation performance ( Q = 1779.83 cal g −1 , D = 9.48 km s −1 , P = 42.01 GPa) and sensitivity ( h 50% = 28 cm) than trinitroperhydro‐1,3,5‐triazine (RDX). The theoretical study demonstrated that all designed compounds possess acceptable sensitivity. They were seen as the potential candidates of HEDMs.