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New theoretically predicted RDX‐ and β‐HMX‐based high‐energy‐density molecules
Author(s) -
Jeong Keunhong
Publication year - 2018
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.25528
Subject(s) - detonation , explosive material , detonation velocity , density functional theory , energetic material , molecule , chemistry , computational chemistry , homo/lumo , standard enthalpy of formation , thermodynamics , materials science , organic chemistry , physics
Theoretically new high‐energy‐density materials (HEDM) in which the hydrogens on RDX and β‐HMX (hexahydro‐1,3,5‐trinitro‐1,3,5‐triazine and octahydro‐1,3,5,7‐tetranitro‐1,3,5,7‐tetrazocine, respectively) were sequentially replaced by (NNO 2 ) x functional groups were designed and evaluated using density functional theory calculations in combination with the Kamlet–Jacobs equations and an atoms‐in‐molecules (AIM) analysis. Improved detonation properties and reduced sensitivity compared to RDX and β‐HMX were predicted. Interestingly, the RDX and β‐HMX derivatives having one attached NNO 2 group [RDX‐(NNO 2 )1 and HMX‐(NNO 2 )1] showed excellent detonation properties (detonation velocities: 9.529 and 9.575 km·s −1 , and detonation pressures: 40.818 and 41.570 GPa, respectively), which were superior to the parent compounds. Sensitivity estimations obtained by calculating impact sensitivities and HOMO‐LUMO gaps indicated that RDX‐(NNO 2 )1 and HMX‐(NNO 2 )1 were less stable than RDX and HMX but more stable than any of the other derivatives. This method of sequential NNO 2 group attachment on conventional HEDMs offers a firm basis for further studies on the design of new explosives. Furthermore, the newly found structures may be promising candidates for better HEDMs.