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Theoretical Study on Energetic Derivatives Based on 3,7‐Bis(Alkenyl)‐2,4,6,8‐Tetraazabicyclo[3.3.0]Octane
Author(s) -
Xiao Menghui,
Jin Xinghui,
Zhou Jianhua,
Zhou Guowei,
Hu Bingcheng
Publication year - 2019
Publication title -
chemistryselect
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.437
H-Index - 34
ISSN - 2365-6549
DOI - 10.1002/slct.201902428
Subject(s) - detonation , bond dissociation energy , chemistry , octane , standard enthalpy of formation , density functional theory , detonation velocity , dissociation (chemistry) , thermodynamics , energetic material , molecular orbital , computational chemistry , molecule , organic chemistry , explosive material , physics
Density functional theory at B3LYP/6‐311G (d,p) level was employed to investigate the physicochemical properties of the 3,7‐bis(alkenyl)‐2,4,6,8‐tetraazabicyclo[3.3.0]octane based energetic materials. Their frontier molecular orbital energy gaps, heats of formation, detonation properties and thermal stabilities were calculated. The results show that the frontier molecular orbital energy gaps were from 3.56 eV (A2) to 5.43 eV (C3); the heats of formation were from −154.8 (A5) to 3007.2 kJ mol −1 (C2); the detonation velocities were from 5.22 (A1) to 8.90 km s −1 (A5) while the detonation pressures were from 10.8 (A1) to 36.4 GPa (A5). In view of the bond dissociation energies, the data were found to be from 8.9 (A4) to 321.8 kJ mol −1 (A1). Take both of detonation properties and bond dissociation energies into consideration, compounds A5 and C5 were finally selected as candidates for high energy density materials since they have excellent detonation properties and acceptable thermal stabilities.