1. Computational studies on polynitropurines as potential high energy density materials
- Author
-
Jing Bai, Haishun Wu, Lu-Lin Li, Bu-Tong Li, Ting Yan, and Weijie Chi
- Subjects
Isodesmic reaction ,Organic Chemistry ,Thermal decomposition ,Detonation ,Substituent ,Bond-dissociation energy ,Catalysis ,Standard enthalpy of formation ,Computer Science Applications ,Homolysis ,Inorganic Chemistry ,chemistry.chemical_compound ,Computational Theory and Mathematics ,chemistry ,Computational chemistry ,Density functional theory ,Physical and Theoretical Chemistry - Abstract
As part of a search for high energy density materials (HEDMs), a series of purine derivatives with nitro groups were designed computationally. The relationship between the structures and the performances of these polynitropurines was studied. Density functional theory (DFT) at the B3LYP/6-311G** level was employed to evaluate the heats of formation (HOFs) of the polynitropurines by designing an isodesmic reaction method. Results indicated that the HOFs were influenced by the number and positions of substituent groups. Detonation properties were evaluated using the Kamlet-Jacobs equations, based on the theoretical densities and heats of formation of the polynitropurines. The relative stabilities of the polynitropurines were studied via the pyrolysis mechanism and the UB3LYP/6-311G** method. Homolysis of the ring-NO2 bond is predicted to be the initial step in the thermal decomposition of these purine derivatives. Considering their detonation properties and relative stabilities, the tetranitropurine (D1) derivatives may be regarded as potential candidates for practical HEDCs. These results may provide useful information for further investigations.
- Published
- 2013