Abstract
Density functional theory (DFT) was employed to study polynitroimidazopyridines at the B3LYP/6-31+G(d) level. Detonation velocity (D) and detonation pressure (P) were evaluated using Kamlet-Jacobs (K-J) equations based on the theoretical molecular density (r) and heat of formation (HOF). Thermal stability of the title compounds was investigated by calculating the bond dissociation energies (BDE) at the unrestricted B3LYP/6-31+G(d) level. Some compounds have high densities (ca. 1.95 g cm-3) and good performance. Simulation results reveal that two molecules perform similarly to 1,3,5,7-tetranitro-1,3,5,7-tetrazocane (HMX), and other two molecules may be potential candidates of high energy density compounds (HEDCs). These results provide basic information for molecular design of novel high energetic density compounds.
Highlights
Energetic materials are more and more widely applied due to their high energy density.[1,2,3,4] In order to meet the requirements of future military and space applications, continuous efforts have been made to develop new materials having good thermal stability, impact and shock insensitivity, better performance, economic and environmentally friendly syntheses.[5,6,7] These properties are essential to improve personnel safety and to reduce warhead vulnerability problems
Nitramine compounds are well known by their high positive heat of formation as well as good thermal stability.[10,11]
Through calculations of bond dissociation energies (BDE), the thermal stability was studied. These results provide theoretical support for the molecular design of novel high energetic density compounds
Summary
Energetic materials are more and more widely applied due to their high energy density.[1,2,3,4] In order to meet the requirements of future military and space applications, continuous efforts have been made to develop new materials having good thermal stability, impact and shock insensitivity, better performance, economic and environmentally friendly syntheses.[5,6,7] These properties are essential to improve personnel safety and to reduce warhead vulnerability problems. The most prominent members of this class are 1,3,5-trinitro-1,3,5-triazinane (RDX)[12,13,14,15] and 1,3,5,7-tetranitro-1,3,5,7-tetrazocane (HMX).[16,17,18,19] CL-20 [2,4,6,8,10,12-hexanitrohexaazaisowurtzitane (HNIW)] is another new nitramine explosive, which has six N–NO2 groups in its polycyclic structure, resulting in an increase in both density and detonation properties.[20,21,22,23,24,25] CL-20 is reported as an attractive high thermally stable explosive with a decomposition temperature at 228 oC It can offer high velocity of detonation (9.38 km s-1) and heat of formation (410 kJ mol-1).[26]
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