title: Molecular design of aminopolynitroazole-based high-energy materials.
abstract: The density functional theory (DFT) was employed to calculate the energetic properties of several aminopolynitroazoles. The calculations were performed to study the effect of amino and nitro substituents on the heats of formation, densities, detonation performances, thermal stabilities, and sensitivity characteristics of azoles. DFT-B3LYP, DFT-B3PW91, and MP2 methods utilizing the basis sets 6-31 G* and 6-311 G (2df, 3p) were adopted to predict HOFs via designed isodesmic reactions. All of the designed aminopolynitroazoles had heats of formation of >220 kJ mol(-1). The crystal densities of the aminopolynitroazoles were predicted with the cvff force field. All of the energetic azoles had densities of >1.83 g/cm(3). The detonation velocities and pressures were evaluated using the Kamlet-Jacobs equations, utilizing the predicted densities and heats of formation. It was found that aminopolynitroazoles have a detonation velocity of about 9.1 km/s and detonation pressure of 36 GPa. The bond dissociation energies for the C-NO(2) and N-NO(2) bonds were analyzed to investigate the stabilities of the designed molecules. The charge on the nitro group was used to assess impact sensitivity in the present study. The results obtained imply that the designed molecules are stable and are expected to be candidates for high-energy materials (HEMs).
authors.affiliation: Advanced Centre of Research in High Energy Materials, University of Hyderabad, Hyderabad 500 046, India. ghule.vikas@rediffmail.com
authors.forename: Vikas D
authors.initials: VD
authors.lastname: Ghule
authors.forename: Dharavath
authors.initials: D
authors.lastname: Srinivas
authors.forename: Radhakrishnan
authors.initials: R
authors.lastname: Sarangapani
authors.forename: Pandurang M
authors.initials: PM
authors.lastname: Jadhav
authors.forename: Surya P
authors.initials: SP
authors.lastname: Tewari
mesh_terms: D053834:Explosive Agents / Q000737:chemistry*; D006358:Hot Temperature; D009574:Nitro Compounds / Q000737:chemistry*; D013329:Structure-Activity Relationship; D013816:Thermodynamics
chemical_list: D053834:Explosive Agents; D009574:Nitro Compounds