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DFT studies on new family of high‐energy density energetic bis(trinitromethyl) azo tetrazoles and triazoles
Author(s) -
He Piao,
Zhang Jianguo,
Wu Jinting
Publication year - 2019
Publication title -
journal of physical organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.325
H-Index - 66
eISSN - 1099-1395
pISSN - 0894-3230
DOI - 10.1002/poc.3953
Subject(s) - detonation , standard enthalpy of formation , chemistry , explosive material , density functional theory , detonation velocity , reactivity (psychology) , energetic material , computational chemistry , chemical stability , energy density , thermodynamics , organic chemistry , medicine , alternative medicine , physics , pathology , theoretical physics
Density functional theory (DFT) methods were employed to design a new family of high‐energy density energetic bis(trinitromethyl) azo tetrazoles and triazoles. The optimized geometry, electronic properties, IR spectrum, and thermodynamics were calculated for inspecting the molecular stability and chemical reactivity. Their energetic parameters, including density, heats of formation, detonation properties, and impact sensitivity, were extensively evaluated as well. These newly designed bis(trinitromethyl)‐azo‐azoles exhibit moderate impact sensitivities, high density (above 1.9 g cm −3 ), excellent heats of formation (up to 1076.08 kJ mol −1 ), and good detonation performance, which in some cases ( D = 9.53 km s −1 , P = 41.37 GPa) overmatches the high‐energy explosive HMX, making them promising candidates of new environmentally friendly high‐energy‐density compounds (HEDCs).