Premium
Theoretical investigation on the structures, densities, and detonation properties of polynitrotetraazaoctahydroanthracenes
Author(s) -
Zhao Guozheng,
Lu Ming
Publication year - 2011
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.24002
Subject(s) - detonation , detonation velocity , bond dissociation energy , explosive material , standard enthalpy of formation , chemistry , density functional theory , molecule , dissociation (chemistry) , homo/lumo , thermodynamics , computational chemistry , organic chemistry , physics
The polynitrotetraazaoctahydroanthracenes were optimized to obtain their molecular geometries and electronic structures at density functional theory–B3LYP/6‐31+G(d) level. Detonation velocities ( D ) and detonation pressures ( P ) were estimated for this nitramine compounds using Kamlet‐Jacobs equations, based on the theoretical densities (ρ) and heats of formation. It is found that there are good linear relationships between volume, density, detonation velocity, detonation pressure and the number of nitro group. Thermal stability of the compounds was investigated by calculating the bond dissociation energies and energy gap (Δ E LUMO–HOMO ). The simulation results reveal that molecule H performs similarly to famous explosive RDX. These results provide basic information for molecular design of novel high energetic density compounds. © 2011 Wiley Periodicals, Inc.